ID: ALA3219290
Chembl Id: CHEMBL3219290
PubChem CID: 90666276
Max Phase: Preclinical
Molecular Formula: C14H18ClN3OS
Molecular Weight: 275.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(SCC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl
Standard InChI: InChI=1S/C14H17N3OS.ClH/c1-10-2-4-12(5-3-10)19-8-14(18)13(15)6-11-7-16-9-17-11;/h2-5,7,9,13H,6,8,15H2,1H3,(H,16,17);1H/t13-;/m0./s1
Standard InChI Key: BAZYDRCYIXFGTR-ZOWNYOTGSA-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: 275.38 | Molecular Weight (Monoisotopic): 275.1092 | AlogP: 1.95 | #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: 1.82 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.86 |
| 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] |
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