ID: ALA477677
Chembl Id: CHEMBL477677
PubChem CID: 25269955
Max Phase: Preclinical
Molecular Formula: C24H32O2
Molecular Weight: 352.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O
Standard InChI: InChI=1S/C24H32O2/c1-22(2)14-15-24(26-21(22)25)13-11-20-19-9-8-16-6-4-5-7-17(16)18(19)10-12-23(20,24)3/h4-7,18-20H,8-15H2,1-3H3/t18-,19-,20+,23+,24-/m1/s1
Standard InChI Key: HKUHOTAJMYCHKG-PJPYIVHJSA-N
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| Natural Product: No | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 352.52 | Molecular Weight (Monoisotopic): 352.2402 | AlogP: 5.64 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.18 | CX LogD: 6.18 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: 1.69 |
| 1. Bydal P, Luu-The V, Labrie F, Poirier D.. (2009) Steroidal lactones as inhibitors of 17beta-hydroxysteroid dehydrogenase type 5: chemical synthesis, enzyme inhibitory activity, and assessment of estrogenic and androgenic activities., 44 (2): [PMID:18472187] [10.1016/j.ejmech.2008.03.020] |
| 2. Bellavance E, Luu-The V, Poirier D.. (2009) Potent and selective steroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 7, an enzyme that catalyzes the reduction of the key hormones estrone and dihydrotestosterone., 52 (23): [PMID:19772289] [10.1021/jm900921c] |
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