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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anorexics | 2133 | 134-49-6 |
None
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 0 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 2.50 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 19 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 6.04 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AXL,BRAF,CAMK2B,CAMK2D,CDK5,CDK9,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,MAP3K7,MAPK12,MAPK7,NTRK2,PDK2,PDK4,PIM2,PRKDC,SIK2,SIK3,TEK,TGFBR1 | 26 | |||
| kinase-selectivity-class | AKT3,AXL,GRK2,PDK4 | 4 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA | BOEHRINGER INGELHEIM |
None
None
None
None
| Source | Code | Description |
|---|---|---|
| MeSH PA | D000697 | Central Nervous System Stimulants |
| MeSH PA | D001067 | Appetite Depressants |
| MeSH PA | D013566 | Sympathomimetics |
| MeSH PA | D019440 | Anti-Obesity Agents |
| CHEBI has role | CHEBI:25212 | metabolite |
| CHEBI has role | CHEBI:35524 | sympathomimetic agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Obesity | indication | 414916001 | DOID:9970 |
| Heart valve disorder | contraindication | 368009 | DOID:4079 |
| Alcoholism | contraindication | 7200002 | |
| Glaucoma | contraindication | 23986001 | DOID:1686 |
| Feeling agitated | contraindication | 24199005 | |
| Hyperthyroidism | contraindication | 34486009 | DOID:7998 |
| Hypertensive disorder | contraindication | 38341003 | DOID:10763 |
| Diabetes mellitus type 2 | contraindication | 44054006 | DOID:9352 |
| Conduction disorder of the heart | contraindication | 44808001 | |
| Diabetes mellitus type 1 | contraindication | 46635009 | DOID:9744 |
| Chronic heart failure | contraindication | 48447003 | |
| Substance abuse | contraindication | 66214007 | |
| Pulmonary hypertension | contraindication | 70995007 | DOID:6432 |
| Arteriosclerotic vascular disease | contraindication | 72092001 | |
| Epilepsy | contraindication | 84757009 | DOID:1826 |
| Drug-induced psychosis | contraindication | 191483003 | DOID:1742 |
| Breastfeeding (mother) | contraindication | 413712001 | |
| Disorder of coronary artery | contraindication | 414024009 | |
| Hypertensive urgency | contraindication | 443482000 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 8.81 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Transporter | INHIBITOR | EC50 | 7.30 | WOMBAT-PK | CHEMBL | |||
| Sodium-dependent dopamine transporter | Transporter | INHIBITOR | EC50 | 6.88 | WOMBAT-PK | CHEMBL | |||
| Amine oxidase [flavin-containing] A | Enzyme | WOMBAT-PK |
| ID | Source |
|---|---|
| 4019065 | VUID |
| N0000179644 | NUI |
| D05454 | KEGG_DRUG |
| 13931-75-4 | SECONDARY_CAS_RN |
| 13580-35-3 | SECONDARY_CAS_RN |
| 4019065 | VANDF |
| 4019889 | VANDF |
| C0031411 | UMLSCUI |
| CHEMBL1201208 | ChEMBL_ID |
| DB00830 | DRUGBANK_ID |
| CHEMBL1200483 | ChEMBL_ID |
| D010633 | MESH_DESCRIPTOR_UI |
| 4762 | PUBCHEM_CID |
| 553 | INN_ID |
| XA501VL3VR | UNII |
| 203198 | RXNORM |
| 001868 | NDDF |
| 004774 | NDDF |
| 23532003 | SNOMEDCT_US |
| 387127002 | SNOMEDCT_US |
| 387462002 | SNOMEDCT_US |
| CHEBI:8068 | CHEBI |
| 1618-50-4 | SECONDARY_CAS_RN |
| XA501VL3VR | INXIGHT DRUGS |
None