| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3931417
Max Phase: Preclinical
Molecular Formula: C25H35NO
Molecular Weight: 365.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CCOCC[C@]5(C)[C@H]4CC[C@]23C)c1
Standard InChI: InChI=1S/C25H35NO/c1-17-14-18(16-26-15-17)21-6-7-22-20-5-4-19-9-12-27-13-11-24(19,2)23(20)8-10-25(21,22)3/h6,14-16,19-20,22-23H,4-5,7-13H2,1-3H3/t19-,20-,22-,23-,24-,25+/m0/s1
Standard InChI Key: NWEHUYRHAUYHKV-ABVATSDPSA-N
Associated Targets(Human)
Liver 3974 Activities
Cytochrome P450 17A1 3627 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 21 835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Liver 4264 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 11B 409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 365.56 | Molecular Weight (Monoisotopic): 365.2719 | AlogP: 6.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.12 | 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: 5.32 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: 1.39 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):