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ID: ALA3952352
Max Phase: Preclinical
Molecular Formula: C27H33NO
Molecular Weight: 387.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CCC(=O)C=C1C(C1CC1)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
Standard InChI: InChI=1S/C27H33NO/c1-26-12-10-24-21(23(26)8-7-22(26)18-4-3-13-28-16-18)15-20(17-5-6-17)25-14-19(29)9-11-27(24,25)2/h3-4,7,13-14,16-17,20-21,23-24H,5-6,8-12,15H2,1-2H3/t20?,21-,23-,24-,26+,27+/m0/s1
Standard InChI Key: USRBOMURRWIDMU-SWOMEXEWSA-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: 387.57 | Molecular Weight (Monoisotopic): 387.2562 | AlogP: 6.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: 1.77 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):