ID: ALA3219289
Chembl Id: CHEMBL3219289
PubChem CID: 90666274
Max Phase: Preclinical
Molecular Formula: C13H16ClN3OS
Molecular Weight: 261.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CSc1ccccc1
Standard InChI: InChI=1S/C13H15N3OS.ClH/c14-12(6-10-7-15-9-16-10)13(17)8-18-11-4-2-1-3-5-11;/h1-5,7,9,12H,6,8,14H2,(H,15,16);1H/t12-;/m0./s1
Standard InChI Key: WQZQUNQBDMHEBJ-YDALLXLXSA-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: 261.35 | Molecular Weight (Monoisotopic): 261.0936 | AlogP: 1.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.08 | CX Basic pKa: 7.52 | CX LogP: 1.31 | CX LogD: 0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -0.75 |
| 1. Turtaut F, Ouahrani-Bettache S, Montero J, Kohler S, Winum J. (2011) Synthesis and biological evaluation of a new class of anti-brucella compounds targeting histidinol dehydrogenase: -O-arylketones and -S-arylketones derived from histidine, 2 (10): [10.1039/C1MD00146A] |
Source(1):
