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ID: ALA3919772
Max Phase: Preclinical
Molecular Formula: C25H30N2O2
Molecular Weight: 390.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cncc(C2=CC=C3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1
Standard InChI: InChI=1S/C25H30N2O2/c1-24-10-11-27-23(28)13-17(24)4-5-19-21-7-6-20(25(21,2)9-8-22(19)24)16-12-18(29-3)15-26-14-16/h6-7,12-15,19,22H,4-5,8-11H2,1-3H3,(H,27,28)/t19-,22-,24-,25+/m0/s1
Standard InChI Key: ZFXBUQVIGZLFKO-JFTIDPPCSA-N
Associated Targets(Human)
Cytochrome P450 17A1 3627 Activities
Liver 3974 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: 390.53 | Molecular Weight (Monoisotopic): 390.2307 | AlogP: 4.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.46 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.80 | Np Likeness Score: 1.60 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):