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| Stem definition | Drug id | CAS RN |
|---|---|---|
| serotonin receptor antagonists and partial agonists | 2579 | 145158-71-0 |
| Dose | Unit | Route |
|---|---|---|
| 12 | mg | O |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 0.50 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 0.66 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 11 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 5.30 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 18 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) | 11 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AKT1,AKT2,AKT3,ALK,AURKA,AURKB,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK1,CDK4,CDK5,CDK9,CHEK1,CSF1R,DDR1,DYRK1B,EIF2AK3,EPHA2,EPHB4,ERBB2,FGFR1,FLT3,GRK1,GRK2,GRK3,GSK3B,IGF1R,INSR,IRAK1,ITK,JAK1,JAK2,JAK3,KIT,MAP2K6,MAP3K1,MAP3K10,MAP3K11,MAP3K21,MAP3K7,MAP4K1,MAP4K3,MAPK1,MAPK10,MAPK12,MAPK7,MAPK9,MAPKAPK2,MAPKAPK5,MARK4,MELK,MET,MTOR,NTRK2,PAK4,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM2,PLK1,PRKCD,PRKDC,SGK1,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,TYRO3,ULK1,ULK2,ZAP70 | 85 | |||
| kinase-selectivity-class | AXL,BRAF,CAMK2D,DDR1,DYRK1B,EIF2AK3,EPHB4,GRK2,MAP2K6,MAPK7,PDK1,PDK4,SIK2,STK33,TEK,TTK | 16 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| July 24, 2002 | FDA |
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | A06AX06 | ALIMENTARY TRACT AND METABOLISM DRUGS FOR CONSTIPATION DRUGS FOR CONSTIPATION Other drugs for constipation |
| MeSH PA | D017366 | Serotonin Receptor Agonists |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018490 | Serotonin Agents |
| FDA MoA | N0000193870 | Serotonin 4 Receptor Agonists |
| FDA EPC | N0000193871 | Serotonin-4 Receptor Agonist |
| CHEBI has role | CHEBI:35941 | serotonergic agonist |
| CHEBI has role | CHEBI:50503 | laxative |
| CHEBI has role | CHEBI:55324 | gastrointestinal drug |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Chronic idiopathic constipation | indication | 82934008 | |
| Irritable bowel syndrome characterized by constipation | indication | 440630006 | |
| Myocardial infarction | contraindication | 22298006 | DOID:5844 |
| Hypovolemia | contraindication | 28560003 | |
| Ischemic colitis | contraindication | 30588004 | DOID:0060181 |
| Dehydration | contraindication | 34095006 | |
| Disorder of gallbladder | contraindication | 39621005 | DOID:0060262 |
| Acute nephropathy | contraindication | 58574008 | |
| Diarrhea | contraindication | 62315008 | |
| Intestinal obstruction | contraindication | 81060008 | DOID:8437 |
| Disorder of biliary tract | contraindication | 105997008 | DOID:9741 |
| Angina pectoris | contraindication | 194828000 | |
| Cerebrovascular accident | contraindication | 230690007 | |
| Disease of liver | contraindication | 235856003 | DOID:409 |
| Breastfeeding (mother) | contraindication | 413712001 | |
| Adhesion of Gastrointestinal Tract | contraindication |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.67 | acidic |
| pKa2 | 12.01 | Basic |
| pKa3 | 1.56 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | GPCR | PARTIAL AGONIST | Ki | 8.40 | CHEMBL | CHEMBL | |||
| Beta-1 adrenergic receptor | GPCR | Ki | 5.40 | CHEMBL | |||||
| Mu-type opioid receptor | GPCR | Ki | 5.55 | CHEMBL | |||||
| D(2) dopamine receptor | GPCR | Ki | 6.53 | CHEMBL | |||||
| Sigma non-opioid intracellular receptor 1 | Membrane receptor | Ki | 6.75 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | Ki | 7.08 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 3A | Ion channel | Ki | 5.60 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2A | GPCR | Ki | 6.37 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2B | GPCR | ANTAGONIST | Ki | 8.40 | IUPHAR | ||||
| 5-hydroxytryptamine receptor 2C | GPCR | Ki | 6.85 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 6 | GPCR | Ki | 6.25 | CHEMBL | |||||
| Alpha-1A adrenergic receptor | GPCR | Ki | 5.79 | CHEMBL | |||||
| Alpha-2B adrenergic receptor | GPCR | Ki | 5.55 | CHEMBL | |||||
| D(3) dopamine receptor | GPCR | Ki | 6.37 | CHEMBL | |||||
| D(1B) dopamine receptor | GPCR | Ki | 5.38 | CHEMBL | |||||
| Beta-3 adrenergic receptor | GPCR | Ki | 5.31 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 1D | GPCR | Ki | 7.30 | CHEMBL | |||||
| D(4) dopamine receptor | GPCR | Ki | 6.72 | CHEMBL | |||||
| Alpha-1D adrenergic receptor | GPCR | Ki | 5.79 | CHEMBL | |||||
| Alpha-1B adrenergic receptor | GPCR | Ki | 5.58 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 5A | GPCR | Ki | 6.70 | CHEMBL | |||||
| Transmembrane protein 97 | Enzyme | Ki | 7.24 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 4 | GPCR | EC50 | 7.90 | CHEMBL |
| ID | Source |
|---|---|
| 4021352 | VUID |
| N0000148771 | NUI |
| D02730 | KEGG_DRUG |
| 4021352 | VANDF |
| 4024281 | VANDF |
| CHEBI:51043 | CHEBI |
| A1IVL | PDB_CHEM_ID |
| CHEMBL76370 | ChEMBL_ID |
| CHEMBL1516474 | ChEMBL_ID |
| C105050 | MESH_SUPPLEMENTAL_RECORD_UI |
| 226 | IUPHAR_LIGAND_ID |
| 189188-57-6 | SECONDARY_CAS_RN |
| DB01079 | DRUGBANK_ID |
| 458VC51857 | UNII |
| 139778 | RXNORM |
| 16842 | MMSL |
| 43157 | MMSL |
| d04798 | MMSL |
| 009658 | NDDF |
| 386035006 | SNOMEDCT_US |
| 386036007 | SNOMEDCT_US |
| 417025001 | SNOMEDCT_US |
| C0537147 | UMLSCUI |
| 7606 | INN_ID |
| 135409453 | PUBCHEM_CID |
| 458VC51857 | INXIGHT DRUGS |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| ZELNORM | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0525-0971 | TABLET | 6 mg | ORAL | NDA | 27 sections |