ID: ALA1762032
Chembl Id: CHEMBL1762032
PubChem CID: 10452763
Max Phase: Preclinical
Molecular Formula: C24H38N2O2
Molecular Weight: 386.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C24H38N2O2/c1-6-26(7-2)22(28)20-9-8-18-17-15-25(5)21-14-16(27)10-12-24(21,4)19(17)11-13-23(18,20)3/h14,17-20H,6-13,15H2,1-5H3/t17-,18-,19-,20+,23-,24+/m0/s1
Standard InChI Key: WGXIPTXZHSOQQB-VPOPLMJOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 386.58 | Molecular Weight (Monoisotopic): 386.2933 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.30 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: 0.93 |
| 1. Thomas ST, Yang X, Sampson NS.. (2011) Inhibition of the M. tuberculosis 3β-hydroxysteroid dehydrogenase by azasteroids., 21 (8): [PMID:21439822] [10.1016/j.bmcl.2011.03.004] |
| 2. Kumar R, Kumar M. (2013) 3D-QSAR CoMFA and CoMSIA studies for design of potent human steroid 5-reductase inhibitors, 22 (1): [10.1007/s00044-012-0006-1] |
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