ID: ALA1472570
Chembl Id: CHEMBL1472570
Cas Number: 433325-17-8
PubChem CID: 3157014
Max Phase: Preclinical
Molecular Formula: C13H10ClN3OS2
Molecular Weight: 323.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C1SCC(=O)N1c1ncc(Cc2ccccc2Cl)s1
Standard InChI: InChI=1S/C13H10ClN3OS2/c14-10-4-2-1-3-8(10)5-9-6-16-13(20-9)17-11(18)7-19-12(17)15/h1-4,6,15H,5,7H2
Standard InChI Key: NGMRMMAZVZRZBV-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 |
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| Molecular Weight: 323.83 | Molecular Weight (Monoisotopic): 322.9954 | AlogP: 3.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.94 | Np Likeness Score: -1.77 |
| 1. PubChem BioAssay data set, |
Source(1):
