ID: ALA1427059
Chembl Id: CHEMBL1427059
PubChem CID: 3765921
Max Phase: Preclinical
Molecular Formula: C11H11FN4OS2
Molecular Weight: 298.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1
Standard InChI: InChI=1S/C11H11FN4OS2/c1-2-18-11-15-10(19-16-11)14-9(17)13-8-5-3-4-7(12)6-8/h3-6H,2H2,1H3,(H2,13,14,15,16,17)
Standard InChI Key: BFKGAYAKPZQXFE-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: 298.37 | Molecular Weight (Monoisotopic): 298.0358 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.91 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.34 | CX Basic pKa: ┄ | CX LogP: 3.87 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -3.07 |
| 1. PubChem BioAssay data set, |
Source(1):
