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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 2311 | 22760-18-5 |
| Dose | Unit | Route |
|---|---|---|
| 0.90 | g | O |
| 0.90 | g | R |
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 71.85 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 7 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.52 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 9.45 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.02 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 1.27 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,CAMK2B,CAMK2D,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,JAK2,MAP3K21,MAP3K7,MAPK10,MAPK7,MARK4,MET,NTRK2,PDK4,PIK3CB,PIK3CG,PIM2,PRKDC,SIK2,SIK3,STK33,TEK,TTK | 35 | |||
| kinase-selectivity-class | AXL,GRK2 | 2 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
None
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | M01AX13 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Other antiinflammatory and antirheumatic agents, non-steroids |
| MeSH PA | D000700 | Analgesics |
| MeSH PA | D000893 | Anti-Inflammatory Agents |
| MeSH PA | D000894 | Anti-Inflammatory Agents, Non-Steroidal |
| MeSH PA | D002491 | Central Nervous System Agents |
| MeSH PA | D004791 | Enzyme Inhibitors |
| MeSH PA | D016861 | Cyclooxygenase Inhibitors |
| MeSH PA | D018373 | Peripheral Nervous System Agents |
| MeSH PA | D018501 | Antirheumatic Agents |
| MeSH PA | D018689 | Sensory System Agents |
| MeSH PA | D018712 | Analgesics, Non-Narcotic |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 1.74 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | Enzyme | WOMBAT-PK | |||||||
| Prostaglandin G/H synthase 1 | Enzyme | WOMBAT-PK | |||||||
| Epidermal growth factor receptor | Kinase | IC50 | 8.70 | CHEMBL | |||||
| Cyclooxygenase | Enzyme | IC50 | 7.15 | CHEMBL |
| ID | Source |
|---|---|
| D05638 | KEGG_DRUG |
| C0072247 | UMLSCUI |
| CHEBI:135151 | CHEBI |
| CHEMBL268501 | ChEMBL_ID |
| DB13649 | DRUGBANK_ID |
| C011385 | MESH_SUPPLEMENTAL_RECORD_UI |
| 31508 | PUBCHEM_CID |
| 3176 | INN_ID |
| 42VPJ2980S | UNII |
| 2669456 | RXNORM |
| 010966 | NDDF |
None