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| Stem definition | Drug id | CAS RN |
|---|---|---|
| diazepam derivatives | 93 | 37115-32-5 |
None
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 3.65 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 39 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.98 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 6.20 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.31 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 2.10 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 0.07 mg/mL | Bocci G, Oprea TI, Benet LZ |
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2B,AXL,CAMK2D,EIF2AK3,ERBB2,GRK2,ITK,MAPK10,PDK2,PDK4,PRKDC | 11 | |||
| kinase-selectivity-class | AXL | 1 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
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| Source | Code | Description |
|---|---|---|
| ATC | N05BA07 | NERVOUS SYSTEM PSYCHOLEPTICS ANXIOLYTICS Benzodiazepine derivatives |
| MeSH PA | D000928 | Antidepressive Agents |
| MeSH PA | D002491 | Central Nervous System Agents |
| MeSH PA | D011619 | Psychotropic Drugs |
| CHEBI has role | CHEBI:35469 | antidepressant |
| CHEBI has role | CHEBI:35474 | anxiolytic drug |
| CHEBI has role | CHEBI:35623 | anticonvulsant |
| CHEBI has role | CHEBI:35717 | sedative |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Anxiety | indication | 48694002 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 6.71 | Basic |
| pKa2 | 5.26 | Basic |
| pKa3 | 3.67 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| GABA-A receptor | Ion channel | POSITIVE ALLOSTERIC MODULATOR | SCIENTIFIC LITERATURE | KEGG DRUG | |||||
| Translocator protein | Transporter | IC50 | 7.10 | WOMBAT-PK |
| ID | Source |
|---|---|
| D02770 | KEGG_DRUG |
| C0050844 | UMLSCUI |
| CHEBI:251412 | CHEBI |
| CHEMBL328250 | ChEMBL_ID |
| DB00546 | DRUGBANK_ID |
| CHEMBL2106672 | ChEMBL_ID |
| C039668 | MESH_SUPPLEMENTAL_RECORD_UI |
| 37632 | PUBCHEM_CID |
| 4996 | INN_ID |
| 57938-82-6 | SECONDARY_CAS_RN |
| KN08449444 | UNII |
| C074080 | MESH_SUPPLEMENTAL_RECORD_UI |
None