ID: ALA1762038
Chembl Id: CHEMBL1762038
Max Phase: Preclinical
Molecular Formula: C24H36N2O2
Molecular Weight: 384.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C24H36N2O2/c1-22(2,3)26-21(28)17-7-6-15-14-12-25-20-11-19(27)13-10-18(13)24(20,5)16(14)8-9-23(15,17)4/h11,13-18,25H,6-10,12H2,1-5H3,(H,26,28)/t13?,14-,15-,16-,17+,18?,23-,24-/m0/s1
Standard InChI Key: VULKHKBSRQOBHO-RBEKHYMNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 384.56 | Molecular Weight (Monoisotopic): 384.2777 | AlogP: 3.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.16 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: 1.50 |
| 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] |
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