ID: ALA1077401
Chembl Id: CHEMBL1077401
Cas Number: 175881-36-4
PubChem CID: 46882276
Max Phase: Preclinical
Molecular Formula: C21H29ClO2
Molecular Weight: 348.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(Cl)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C21H29ClO2/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,12,15-18H,5-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1
Standard InChI Key: POORVNMKPVLDLN-YFWFAHHUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 348.91 | Molecular Weight (Monoisotopic): 348.1856 | AlogP: 5.47 | #Rotatable Bonds: 1 |
| 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: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: 1.97 |
| 1. 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] |
Source(1):
