| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3933057
Max Phase: Preclinical
Molecular Formula: C29H37NO2
Molecular Weight: 431.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1
Standard InChI: InChI=1S/C29H37NO2/c1-27(2,3)26(31)32-21-12-14-28(4)20(17-21)8-9-22-24-11-10-23(19-7-6-16-30-18-19)29(24,5)15-13-25(22)28/h6-8,10-11,16,18,21-22,25H,9,12-15,17H2,1-5H3/t21-,22-,25-,28-,29+/m0/s1
Standard InChI Key: OFTDZEXIUMFCGY-XSZZMTPHSA-N
Associated Targets(Human)
Cytochrome P450 21 835 Activities
Cytochrome P450 17A1 3627 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver 3974 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
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: 431.62 | Molecular Weight (Monoisotopic): 431.2824 | AlogP: 6.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: 1.57 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):