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ID: ALA381789
Max Phase: Preclinical
Molecular Formula: C21H17NO3
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-[4-(Benzylamino)Benzoyl]Benzoic Acid
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)c1ccc(C(=O)c2ccc(NCc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C21H17NO3/c23-20(16-6-8-18(9-7-16)21(24)25)17-10-12-19(13-11-17)22-14-15-4-2-1-3-5-15/h1-13,22H,14H2,(H,24,25)
Standard InChI Key: HTOJJEGICHZIJA-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: 331.37 | Molecular Weight (Monoisotopic): 331.1208 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 2.71 | CX LogP: 4.02 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.60 |
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):