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ID: ALA3982671
Max Phase: Preclinical
Molecular Formula: C25H31NO
Molecular Weight: 361.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1O
Standard InChI: InChI=1S/C25H31NO/c1-16-19-7-6-18-21-9-8-20(17-5-4-14-26-15-17)25(21,3)12-10-22(18)24(19,2)13-11-23(16)27/h4-5,8-9,14-15,18,22-23,27H,6-7,10-13H2,1-3H3/t18-,22-,23?,24-,25+/m0/s1
Standard InChI Key: CUYUNQYRSINPNC-ZHBXIKKDSA-N
Associated Targets(Human)
Cytochrome P450 17A1 3627 Activities
Cytochrome P450 21 835 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: 361.53 | Molecular Weight (Monoisotopic): 361.2406 | AlogP: 5.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: 2.03 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):