ID: ALA2268906
Chembl Id: CHEMBL2268906
PubChem CID: 76319578
Max Phase: Preclinical
Molecular Formula: C11H8ClN3S
Molecular Weight: 249.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCSc1nncn1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C11H8ClN3S/c1-2-7-16-11-14-13-8-15(11)10-5-3-9(12)4-6-10/h1,3-6,8H,7H2
Standard InChI Key: MGKCIGGZFVOLTB-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 249.73 | Molecular Weight (Monoisotopic): 249.0127 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.29 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -2.89 |
| 1. TAKEHARA K, YAMADA N, HAKIRA H, KUWANO E, TANIGUCHI E. (1995) Synthesis and Bleaching Activity of 3-Propargylthio-4-(substituted phenyl)-4H-1, 2, 4-triazoles, 20 (3): [10.1584/jpestics.20.291] |
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