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ID: ALA3929321
Max Phase: Preclinical
Molecular Formula: C25H33NO
Molecular Weight: 363.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CCC3(CO3)CC1CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
Standard InChI: InChI=1S/C25H33NO/c1-23-11-12-25(16-27-25)14-18(23)5-6-19-21-8-7-20(17-4-3-13-26-15-17)24(21,2)10-9-22(19)23/h3-4,7,13,15,18-19,21-22H,5-6,8-12,14,16H2,1-2H3/t18?,19?,21?,22?,23-,24+,25?/m0/s1
Standard InChI Key: FABONGUPFNAOSV-ZGQTYYRWSA-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)
Cytochrome P450 11B 409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 363.55 | Molecular Weight (Monoisotopic): 363.2562 | AlogP: 5.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.42 | 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: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: 1.83 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):