ID: ALA1762029
Chembl Id: CHEMBL1762029
Max Phase: Preclinical
Molecular Formula: C27H45NO
Molecular Weight: 399.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)NC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H45NO/c1-17(2)8-7-9-18(3)21-10-11-22-25-19(4)28-24-16-20(29)12-14-27(24,6)23(25)13-15-26(21,22)5/h16-19,21-23,25,28H,7-15H2,1-6H3/t18-,19+,21-,22+,23+,25+,26-,27-/m1/s1
Standard InChI Key: MHCWYJXJHPKLBX-DQGOXJFYSA-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: 399.66 | Molecular Weight (Monoisotopic): 399.3501 | AlogP: 6.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.60 | CX LogD: 6.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: 2.05 |
| 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] |
Source(1):
