MIFEPRISTONE
ID: ALA3188048
Chembl Id: CHEMBL3188048
Max Phase: Preclinical
Molecular Formula: C29H35NO2
Molecular Weight: 429.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C
Standard InChI: InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3
Standard InChI Key: VKHAHZOOUSRJNA-UHFFFAOYSA-N
Alternative Forms
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | 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: 429.60 | Molecular Weight (Monoisotopic): 429.2668 | AlogP: 5.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 4.89 | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: 1.23 |
References
| 1. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(1):