ID: ALA1526410
Chembl Id: CHEMBL1526410
Cas Number: 353772-94-8
PubChem CID: 898663
Max Phase: Preclinical
Molecular Formula: C9H8N2OS2
Molecular Weight: 224.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1c(-c2cccs2)csc1N
Standard InChI: InChI=1S/C9H8N2OS2/c10-8(12)7-5(4-14-9(7)11)6-2-1-3-13-6/h1-4H,11H2,(H2,10,12)
Standard InChI Key: AOKUOQRFZXRQBM-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: 224.31 | Molecular Weight (Monoisotopic): 224.0078 | AlogP: 2.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.82 | Np Likeness Score: -1.85 |
| 1. PubChem BioAssay data set, |
Source(1):
