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ID: ALA3979844
Max Phase: Preclinical
Molecular Formula: C25H33NO2
Molecular Weight: 379.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cncc(C2=CC[C@H]3[C@@H]4CC(=O)C5CCCC[C@]5(C)[C@H]4CC[C@]23C)c1
Standard InChI: InChI=1S/C25H33NO2/c1-24-10-5-4-6-22(24)23(27)13-18-20-8-7-19(25(20,2)11-9-21(18)24)16-12-17(28-3)15-26-14-16/h7,12,14-15,18,20-22H,4-6,8-11,13H2,1-3H3/t18-,20-,21-,22?,24+,25+/m0/s1
Standard InChI Key: VNKNKAWGCQCOMT-BONFQMSGSA-N
Associated Targets(Human)
Liver 3974 Activities
Cytochrome P450 17A1 3627 Activities
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Cytochrome P450 21 835 Activities
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Associated Targets(non-human)
Liver 4264 Activities
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Cytochrome P450 11B 409 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: 379.54 | Molecular Weight (Monoisotopic): 379.2511 | AlogP: 5.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.50 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: 1.74 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):