ODEVIXIBAT SESQUIHYDRATE
ID: ALA5315120
Chembl Id: CHEMBL5315120
Max Phase: Approved
First Approval: 2021
Molecular Formula: C74H102N8O19S4
Molecular Weight: 740.94
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Trade Names(1): Bylvay
Canonical SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1.CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1.O.O.O
Standard InChI: InChI=1S/2C37H48N4O8S2.3H2O/c2*1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46;;;/h2*10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46);3*1H2/t2*28-,34+;;;/m00.../s1
Standard InChI Key: UIYFGCAQGONAMU-ZHQCGWDOSA-N
Molecule Features
| Natural Product: No | Oral: Yes | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: Yes | Black Box: No |
| Chirality: Yes | Availability: Yes | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 740.94 | Molecular Weight (Monoisotopic): 740.2914 | AlogP: 5.88 | #Rotatable Bonds: 17 |
| Polar Surface Area: 174.37 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 6.28 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: -0.59 |
References
| 1. Unpublished dataset, |
| 2. European Medicines Agency, |
Source
Source(2):