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ID: ALA203098
Max Phase: Preclinical
Molecular Formula: C23H20O4
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C23H20O4/c24-22(25)8-4-5-17-9-11-18(12-10-17)23(26)19-13-15-21(16-14-19)27-20-6-2-1-3-7-20/h1-3,6-7,9-16H,4-5,8H2,(H,24,25)
Standard InChI Key: DNRKKMCOOXTITC-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 360.41 | Molecular Weight (Monoisotopic): 360.1362 | AlogP: 5.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.03 | CX Basic pKa: | CX LogP: 5.46 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -0.20 |
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):