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ID: ALA3900855
Max Phase: Preclinical
Molecular Formula: C26H34N2O
Molecular Weight: 390.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=Cc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)[C@H]4CC[C@]23C)c1
Standard InChI: InChI=1S/C26H34N2O/c1-4-18-15-19(17-27-16-18)21-8-9-22-20-11-14-28-24(29)7-5-6-12-26(28,3)23(20)10-13-25(21,22)2/h4,8,15-17,20,22-23H,1,5-7,9-14H2,2-3H3/t20-,22-,23-,25+,26+/m0/s1
Standard InChI Key: MUEQTQMBHCWRML-KJWOLZFWSA-N
Associated Targets(Human)
Cytochrome P450 17A1 3627 Activities
Liver 3974 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: 390.57 | Molecular Weight (Monoisotopic): 390.2671 | AlogP: 5.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.62 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: 1.07 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):