Molecule Details
| InChIKey | DDOOFTLHJSMHLN-ZQHRPCGSSA-N |
|---|---|
| Canonical SMILES | C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 2 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 10.17 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB15328 |
|---|---|
| Drug Name | Ubrogepant |
| CAS Number | 1374248-77-7 |
| Groups | approved investigational |
| ATC Codes | N02CD04 |
| Description | Ubrogepant is indicated for the acute treatment of migraine headaches with or without aura in adults.[L10926] It was approved by the FDA on December 23, 2019, and is the first oral calcitonin gene-related peptide (CGRP) receptor antagonist approved for the acute treatment of migraine.[L10959] Severa... |
Categories: Analgesics Antimigraine Preparations BCRP/ABCG2 Substrates Calcitonin Gene-Related Peptide (CGRP) Antagonists Calcitonin Gene-Related Peptide Receptor Antagonists Cytochrome P-450 CYP2C19 Inhibitors Cytochrome P-450 CYP2C19 Inhibitors (weak) Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (weak) Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (weak) Cytochrome P-450 CYP2D6 Inhibitors Cytochrome P-450 CYP2D6 Inhibitors (weak) Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Monoamine Oxidase A Inhibitors for interaction with Monoamine Oxidase A substrates Nervous System OATP1B1/SLCO1B1 Inhibitors OATP1B1/SLCO1B1 Substrates OATP1B3 inhibitors OATP1B3 substrates OCT2 Inhibitors P-glycoprotein substrates UGT1A1 Inhibitors
Cross-references: BindingDB: 361594 CHEMBL2364638 ChemSpider: 28536135 Drugs Product Database (DPD): 23801 RxCUI: 2268216 Wikipedia: Ubrogepant ZINC: ZINC000095598454
Target Activities (2)
DrugBank Target Actions (16)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P10632 | CYP2C8 | Cytochrome P450 2C8 | inhibitor | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | inhibitor | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inhibitor | enzymes |
| P21397 | MAOA | Amine oxidase [flavin-containing] A | inhibitor | enzymes |
| P22309 | UGT1A1 | UDP-glucuronosyltransferase 1A1 | inhibitor | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| Q16602 | CALCRL | Calcitonin gene-related peptide type 1 receptor | antagonist | targets |
| O15244 | SLC22A2 | Solute carrier family 22 member 2 | inhibitor | transporters |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | inhibitor | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q4U2R8 | SLC22A6 | Solute carrier family 22 member 6 | substrate | transporters |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | substrate | transporters |