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ID: ALA197699
Max Phase: Preclinical
Molecular Formula: C22H20O3
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCc1ccc(Cc2ccc(Oc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C22H20O3/c23-22(24)15-12-17-6-8-18(9-7-17)16-19-10-13-21(14-11-19)25-20-4-2-1-3-5-20/h1-11,13-14H,12,15-16H2,(H,23,24)
Standard InChI Key: QDSYRDVXVBTYSN-UHFFFAOYSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 2 937 Activities
Steroid 5-alpha-reductase 1 755 Activities
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Associated Targets(non-human)
Steroid 5-alpha-reductase 2 53 Activities
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Steroid 5-alpha-reductase 1 193 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 332.40 | Molecular Weight (Monoisotopic): 332.1412 | AlogP: 5.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.50 | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.08 |
References
| 1. Salem OI, Frotscher M, Scherer C, Neugebauer A, Biemel K, Streiber M, Maas R, Hartmann RW.. (2006) Novel 5alpha-reductase inhibitors: synthesis, structure-activity studies, and pharmacokinetic profile of phenoxybenzoylphenyl acetic acids., 49 (2): [PMID:16420060] [10.1021/jm050728w] |
Source
Source(1):