ID: ALA2253362
Chembl Id: CHEMBL2253362
PubChem CID: 76311971
Max Phase: Preclinical
Molecular Formula: C15H15N5S2
Molecular Weight: 329.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nn(-c2ccccc2)c(NCCCN=C=S)c1C#N
Standard InChI: InChI=1S/C15H15N5S2/c1-22-15-13(10-16)14(18-9-5-8-17-11-21)20(19-15)12-6-3-2-4-7-12/h2-4,6-7,18H,5,8-9H2,1H3
Standard InChI Key: GVQPCUJEIJHSMD-UHFFFAOYSA-N
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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: 329.45 | Molecular Weight (Monoisotopic): 329.0769 | AlogP: 3.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.52 | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.37 | Np Likeness Score: -1.37 |
| 1. Wu H, Feng JT, Lin KC, Zhang X.. (2012) Synthesis and herbicidal activity of substituted pyrazole isothiocyanates., 17 (10): [PMID:23075815] [10.3390/molecules171012187] |
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