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ID: ALA203352
Max Phase: Preclinical
Molecular Formula: C27H20O4
Molecular Weight: 408.45
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-[4-(Benzhydryloxy)Benzoyl]Benzoic Acid
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)c1ccc(C(=O)c2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C27H20O4/c28-25(19-11-13-23(14-12-19)27(29)30)20-15-17-24(18-16-20)31-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,26H,(H,29,30)
Standard InChI Key: RSHGTUVDNJDFHP-UHFFFAOYSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 Activities
Steroid 5-alpha-reductase 2 937 Activities
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Associated Targets(non-human)
Steroid 5-alpha-reductase 1 193 Activities
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Steroid 5-alpha-reductase 2 53 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: 408.45 | Molecular Weight (Monoisotopic): 408.1362 | AlogP: 5.78 | #Rotatable Bonds: 7 |
| 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: 3.76 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.25 |
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):