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ID: ALA3910407
Max Phase: Preclinical
Molecular Formula: C24H30N2O
Molecular Weight: 362.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCN4C(=O)C=CCC[C@]34C)[C@@H]1CC=C2c1cccnc1
Standard InChI: InChI=1S/C24H30N2O/c1-23-13-10-21-18(11-15-26-22(27)7-3-4-12-24(21,26)2)20(23)9-8-19(23)17-6-5-14-25-16-17/h3,5-8,14,16,18,20-21H,4,9-13,15H2,1-2H3/t18-,20-,21-,23+,24+/m0/s1
Standard InChI Key: ICJJJPIZCXFDIP-KXYIPDGISA-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: 362.52 | Molecular Weight (Monoisotopic): 362.2358 | AlogP: 4.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: 1.48 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):