ID: ALA1762036
Chembl Id: CHEMBL1762036
PubChem CID: 10410339
Max Phase: Preclinical
Molecular Formula: C27H44N2O2
Molecular Weight: 428.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Standard InChI: InChI=1S/C27H44N2O2/c1-6-9-16-29-18-20-21-10-11-23(25(31)28(7-2)8-3)26(21,4)15-13-22(20)27(5)14-12-19(30)17-24(27)29/h17,20-23H,6-16,18H2,1-5H3/t20-,21-,22-,23+,26-,27+/m0/s1
Standard InChI Key: GCNIAMGXSPUREJ-WCGMZUJWSA-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: 428.66 | Molecular Weight (Monoisotopic): 428.3403 | AlogP: 5.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.01 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: 0.72 |
| 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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