ID: ALA3219288
Chembl Id: CHEMBL3219288
PubChem CID: 90666273
Max Phase: Preclinical
Molecular Formula: C7H12ClN3OS
Molecular Weight: 185.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CS
Standard InChI: InChI=1S/C7H11N3OS.ClH/c8-6(7(11)3-12)1-5-2-9-4-10-5;/h2,4,6,12H,1,3,8H2,(H,9,10);1H/t6-;/m0./s1
Standard InChI Key: WCUPDKUVBYPNEC-RGMNGODLSA-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: 185.25 | Molecular Weight (Monoisotopic): 185.0623 | AlogP: -0.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.59 | CX Basic pKa: 7.52 | CX LogP: -0.45 | CX LogD: -0.83 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.57 | Np Likeness Score: -0.05 |
| 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):
