ID: ALA1762035
Chembl Id: CHEMBL1762035
PubChem CID: 10251245
Max Phase: Preclinical
Molecular Formula: C26H42N2O2
Molecular Weight: 414.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN1C[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/C26H42N2O2/c1-6-15-28-17-19-20-9-10-22(24(30)27(7-2)8-3)25(20,4)14-12-21(19)26(5)13-11-18(29)16-23(26)28/h16,19-22H,6-15,17H2,1-5H3/t19-,20-,21-,22+,25-,26+/m0/s1
Standard InChI Key: OCZSFVBWWMYLHE-XOZDTIMBSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 414.63 | Molecular Weight (Monoisotopic): 414.3246 | AlogP: 4.89 | #Rotatable Bonds: 5 |
| 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: 1.82 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: 0.73 |
| 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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