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| Stem definition | Drug id | CAS RN |
|---|---|---|
| peptides and glycopeptides | 1010 | 159519-65-0 |
| Dose | Unit | Route |
|---|---|---|
| 0.18 | g | P |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 1000 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 0 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 0.57 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| Vd (Volume of distribution) | 0.07 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 0.36 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.08 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 4 hours | Lombardo F, Berellini G, Obach RS |
None
| Date | Agency | Company | Orphan |
|---|---|---|---|
| March 13, 2003 | FDA | ROCHE | |
| May 27, 2023 | EMA | ROCHE REGISTRATION GMBH |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Schizophrenia | 916.28 | 265.43 | 192 | 3547 | 14722 | 90609986 |
| Hypomania | 773.53 | 265.43 | 153 | 3586 | 8744 | 90615964 |
| Jaundice cholestatic | 731.28 | 265.43 | 149 | 3590 | 9894 | 90614814 |
| Cholelithiasis | 676.10 | 265.43 | 192 | 3547 | 52314 | 90572394 |
| Psychotic disorder | 563.07 | 265.43 | 149 | 3590 | 31081 | 90593627 |
| Blood bilirubin increased | 514.29 | 265.43 | 149 | 3590 | 43321 | 90581387 |
| Hepatotoxicity | 506.46 | 265.43 | 149 | 3590 | 45693 | 90579015 |
| Asthma-chronic obstructive pulmonary disease overlap syndrome | 417.60 | 265.43 | 83 | 3656 | 4816 | 90619892 |
| Total lung capacity increased | 415.56 | 265.43 | 83 | 3656 | 4938 | 90619770 |
| Sarcoidosis | 353.20 | 265.43 | 83 | 3656 | 10590 | 90614118 |
| Nasal polyps | 351.62 | 265.43 | 83 | 3656 | 10797 | 90613911 |
| Rhinitis allergic | 315.87 | 265.43 | 83 | 3656 | 16702 | 90608006 |
| Cardiac murmur | 309.24 | 265.43 | 83 | 3656 | 18111 | 90606597 |
| Bronchiectasis | 292.40 | 265.43 | 83 | 3656 | 22247 | 90602461 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Depression | 1273.44 | 173.48 | 445 | 3435 | 110918 | 42506537 |
| Drug interaction | 930.32 | 173.48 | 456 | 3424 | 266543 | 42350912 |
| Psychiatric decompensation | 682.70 | 173.48 | 139 | 3741 | 4083 | 42613372 |
| Mitochondrial toxicity | 653.92 | 173.48 | 124 | 3756 | 2491 | 42614964 |
| Depression suicidal | 645.46 | 173.48 | 127 | 3753 | 3118 | 42614337 |
| Tearfulness | 635.88 | 173.48 | 127 | 3753 | 3373 | 42614082 |
| Lipodystrophy acquired | 613.63 | 173.48 | 123 | 3757 | 3327 | 42614128 |
| Depressive symptom | 570.72 | 173.48 | 118 | 3762 | 3735 | 42613720 |
| Psychomotor skills impaired | 535.37 | 173.48 | 118 | 3762 | 5086 | 42612369 |
| Eyelid ptosis | 532.99 | 173.48 | 123 | 3757 | 6538 | 42610917 |
| Loss of personal independence in daily activities | 494.90 | 173.48 | 181 | 3699 | 49635 | 42567820 |
| Paranoia | 455.88 | 173.48 | 126 | 3754 | 13900 | 42603555 |
| Diplopia | 392.80 | 173.48 | 122 | 3758 | 20194 | 42597261 |
| Psychotic disorder | 380.42 | 173.48 | 130 | 3750 | 29078 | 42588377 |
| Progressive external ophthalmoplegia | 359.20 | 173.48 | 68 | 3812 | 1343 | 42616112 |
| Suicidal ideation | 306.85 | 173.48 | 127 | 3753 | 48034 | 42569421 |
| Anxiety | 234.36 | 173.48 | 141 | 3739 | 118419 | 42499036 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Psychotic disorder | 958.88 | 202.67 | 278 | 6998 | 50659 | 110531364 |
| Depression | 928.16 | 202.67 | 438 | 6838 | 316897 | 110265126 |
| Schizophrenia | 771.65 | 202.67 | 196 | 7080 | 21630 | 110560393 |
| Drug interaction | 761.46 | 202.67 | 446 | 6830 | 499737 | 110082286 |
| Hypomania | 690.72 | 202.67 | 155 | 7121 | 10055 | 110571968 |
| Psychiatric decompensation | 677.43 | 202.67 | 138 | 7138 | 5627 | 110576396 |
| Mitochondrial toxicity | 660.08 | 202.67 | 123 | 7153 | 3122 | 110578901 |
| Lipodystrophy acquired | 649.60 | 202.67 | 128 | 7148 | 4396 | 110577627 |
| Depression suicidal | 629.38 | 202.67 | 126 | 7150 | 4698 | 110577325 |
| Jaundice cholestatic | 615.12 | 202.67 | 151 | 7125 | 14457 | 110567566 |
| Tearfulness | 575.72 | 202.67 | 126 | 7150 | 7269 | 110574754 |
| Cholelithiasis | 565.24 | 202.67 | 196 | 7080 | 63226 | 110518797 |
| Psychomotor skills impaired | 531.33 | 202.67 | 117 | 7159 | 6941 | 110575082 |
| Depressive symptom | 510.85 | 202.67 | 117 | 7159 | 8297 | 110573726 |
| Eyelid ptosis | 482.02 | 202.67 | 122 | 7154 | 13205 | 110568818 |
| Paranoia | 432.73 | 202.67 | 125 | 7151 | 22249 | 110559774 |
| Hepatotoxicity | 396.61 | 202.67 | 151 | 7125 | 63249 | 110518774 |
| Total lung capacity increased | 386.08 | 202.67 | 85 | 7191 | 5027 | 110576996 |
| Progressive external ophthalmoplegia | 380.54 | 202.67 | 68 | 7208 | 1352 | 110580671 |
| Blood bilirubin increased | 370.11 | 202.67 | 151 | 7125 | 75821 | 110506202 |
| Asthma-chronic obstructive pulmonary disease overlap syndrome | 367.80 | 202.67 | 85 | 7191 | 6259 | 110575764 |
| Diplopia | 340.33 | 202.67 | 121 | 7155 | 41773 | 110540250 |
| Loss of personal independence in daily activities | 337.04 | 202.67 | 174 | 7102 | 149846 | 110432177 |
| Sarcoidosis | 310.03 | 202.67 | 85 | 7191 | 12494 | 110569529 |
| Nasal polyps | 305.97 | 202.67 | 85 | 7191 | 13115 | 110568908 |
| Rhinitis allergic | 280.28 | 202.67 | 85 | 7191 | 17837 | 110564186 |
| Suicidal ideation | 261.05 | 202.67 | 126 | 7150 | 93811 | 110488212 |
| Cardiac murmur | 257.68 | 202.67 | 86 | 7190 | 24542 | 110557481 |
| Bronchiectasis | 221.05 | 202.67 | 85 | 7191 | 36408 | 110545615 |
None
| Source | Code | Description |
|---|---|---|
| ATC | J05AX07 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIVIRALS FOR SYSTEMIC USE DIRECT ACTING ANTIVIRALS Other antivirals |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000998 | Antiviral Agents |
| MeSH PA | D019380 | Anti-HIV Agents |
| MeSH PA | D023581 | HIV Fusion Inhibitors |
| FDA MoA | N0000175615 | Fusion Protein Inhibitors |
| FDA EPC | N0000175616 | Human Immunodeficiency Virus 1 Fusion Inhibitor |
| CHEBI has role | CHEBI:22587 | antiviral agent |
| CHEBI has role | CHEBI:59886 | HIV fusion inhibitor |
| CHEBI has role | CHEBI:64946 | anti-HIV agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Human immunodeficiency virus infection | indication | 86406008 | DOID:526 |
| Pneumonia | contraindication | 233604007 | DOID:552 |
| Breastfeeding (mother) | contraindication | 413712001 | |
| Smokes tobacco daily | contraindication | 449868002 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 3.09 | acidic |
| pKa2 | 3.55 | acidic |
| pKa3 | 3.77 | acidic |
| pKa4 | 3.97 | acidic |
| pKa5 | 4.16 | acidic |
| pKa6 | 4.38 | acidic |
| pKa7 | 4.66 | acidic |
| pKa8 | 9.65 | acidic |
| pKa9 | 11.84 | acidic |
| pKa10 | 12.17 | acidic |
| pKa11 | 12.25 | acidic |
| pKa12 | 12.34 | acidic |
| pKa13 | 12.44 | acidic |
| pKa14 | 12.6 | acidic |
| pKa15 | 12.67 | acidic |
| pKa16 | 12.74 | acidic |
| pKa17 | 12.82 | acidic |
| pKa18 | 12.92 | acidic |
| pKa19 | 12.93 | acidic |
| pKa20 | 13.14 | acidic |
| pKa21 | 13.18 | acidic |
| pKa22 | 13.22 | acidic |
| pKa23 | 13.23 | acidic |
| pKa24 | 13.3 | acidic |
| pKa25 | 13.43 | acidic |
| pKa26 | 13.44 | acidic |
| pKa27 | 13.49 | acidic |
| pKa28 | 13.53 | acidic |
| pKa29 | 13.57 | acidic |
| pKa30 | 13.59 | acidic |
| pKa31 | 13.65 | acidic |
| pKa32 | 13.78 | acidic |
| pKa33 | 13.78 | acidic |
| pKa34 | 13.8 | acidic |
| pKa35 | 13.88 | acidic |
| pKa36 | 13.93 | acidic |
| pKa37 | 11.11 | Basic |
| pKa38 | 10.51 | Basic |
| pKa39 | 6.69 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Transmembrane glycoprotein gp41 | Membrane other | INHIBITOR | CHEMBL | CHEMBL | |||||
| Envelope glycoprotein | Viral envelope protein | WOMBAT-PK | |||||||
| GP41 | Viral envelope protein | EC50 | 8 | CHEMBL |
| ID | Source |
|---|---|
| 4021375 | VUID |
| N0000171600 | NUI |
| D02499 | KEGG_DRUG |
| 4021375 | VANDF |
| C0537439 | UMLSCUI |
| CHEBI:608828 | CHEBI |
| CHEMBL525076 | ChEMBL_ID |
| D000077560 | MESH_DESCRIPTOR_UI |
| DB00109 | DRUGBANK_ID |
| 8063 | INN_ID |
| 19OWO1T3ZE | UNII |
| 16130199 | PUBCHEM_CID |
| 139896 | RXNORM |
| 17175 | MMSL |
| 46376 | MMSL |
| d04853 | MMSL |
| 009919 | NDDF |
| 398902008 | SNOMEDCT_US |
| 409127007 | SNOMEDCT_US |
None