| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA155094
Max Phase: Preclinical
Molecular Formula: C34H31NO7
Molecular Weight: 565.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(NC(=O)c2ccc3cc(-c4ccccc4OCCCC(=O)O)oc3c2)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C34H31NO7/c1-39-26-15-11-22(12-16-26)33(23-13-17-27(40-2)18-14-23)35-34(38)25-10-9-24-20-31(42-30(24)21-25)28-6-3-4-7-29(28)41-19-5-8-32(36)37/h3-4,6-7,9-18,20-21,33H,5,8,19H2,1-2H3,(H,35,38)(H,36,37)
Standard InChI Key: YWWSOZJTTVIDTJ-UHFFFAOYSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 Activities
Steroid 5-alpha-reductase 2 937 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Steroid 5-alpha-reductase 312 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 565.62 | Molecular Weight (Monoisotopic): 565.2101 | AlogP: 6.88 | #Rotatable Bonds: 12 |
| Polar Surface Area: 107.23 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.03 | CX Basic pKa: | CX LogP: 5.81 | CX LogD: 3.47 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.16 | Np Likeness Score: -0.39 |
References
| 1. Ishibashi K, Nakajima K, Sugioka Y, Sugiyama M, Hamada T, Horikoshi H, Nishi T.. (1998) Synthesis and 5 alpha-reductase inhibitory activities of benzofuran derivatives with a carbamoyl group., 8 (6): [PMID:9871560] [10.1016/s0960-894x(98)00001-8] |
Source
Source(1):