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ID: ALA3925707
Max Phase: Preclinical
Molecular Formula: C25H38N4O
Molecular Weight: 410.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)N[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4ccnc4)=CC[C@@H]32)C1
Standard InChI: InChI=1S/C25H38N4O/c1-4-27-23(30)28-18-9-11-24(2)17(15-18)5-6-19-20-7-8-22(29-14-13-26-16-29)25(20,3)12-10-21(19)24/h8,13-14,16-21H,4-7,9-12,15H2,1-3H3,(H2,27,28,30)/t17?,18-,19+,20+,21+,24+,25+/m1/s1
Standard InChI Key: CUYBGUWAAACGAV-BVJRKNLISA-N
Associated Targets(Human)
Cytochrome P450 21 835 Activities
Cytochrome P450 17A1 3627 Activities
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Liver 3974 Activities
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Associated Targets(non-human)
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: 410.61 | Molecular Weight (Monoisotopic): 410.3046 | AlogP: 5.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.12 | CX LogP: 3.43 | CX LogD: 3.41 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: 0.51 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):