| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA283430
Max Phase: Preclinical
Molecular Formula: C30H38Cl2N2O2
Molecular Weight: 529.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1
Standard InChI: InChI=1S/C30H38Cl2N2O2/c1-29-15-13-23-21(17-33-27-26(32)25(35)14-16-30(23,27)2)22(29)11-12-24(29)28(36)34(19-5-3-4-6-19)20-9-7-18(31)8-10-20/h7-10,19,21-24,33H,3-6,11-17H2,1-2H3/t21?,22?,23?,24-,29+,30-/m1/s1
Standard InChI Key: BBYABNFXUAVLAL-OFZUXSOTSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 Activities
Steroid 5-alpha-reductase 2 937 Activities
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3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I 15 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Canis familiaris 36305 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 |
|---|
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: 529.55 | Molecular Weight (Monoisotopic): 528.2310 | AlogP: 7.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: 0.45 |
References
| 1. Kenny B, Ballard S, Blagg J, Fox D.. (1997) Pharmacological options in the treatment of benign prostatic hyperplasia., 40 (9): [PMID:9135028] [10.1021/jm960697s] |
| 2. Frye SV, Haffner CD, Maloney PR, Hiner RN, Dorsey GF, Noe RA, Unwalla RJ, Batchelor KW, Bramson HN, Stuart JD.. (1995) Structure-activity relationships for inhibition of type 1 and 2 human 5 alpha-reductase and human adrenal 3 beta-hydroxy-delta 5-steroid dehydrogenase/3-keto-delta 5-steroid isomerase by 6-azaandrost-4-en-3-ones: optimization of the C17 substituent., 38 (14): [PMID:7629802] [10.1021/jm00014a015] |
Source
Source(1):