ID: ALA2141747
Chembl Id: CHEMBL2141747
Cas Number: 209671-12-5
PubChem CID: 696254
Max Phase: Preclinical
Molecular Formula: C10H11N3S2
Molecular Weight: 237.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Nc2nnc(S)s2)c(C)c1
Standard InChI: InChI=1S/C10H11N3S2/c1-6-3-4-8(7(2)5-6)11-9-12-13-10(14)15-9/h3-5H,1-2H3,(H,11,12)(H,13,14)
Standard InChI Key: OAVVZALYHPMJPU-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: 237.35 | Molecular Weight (Monoisotopic): 237.0394 | AlogP: 3.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.31 | CX Basic pKa: ┄ | CX LogP: 3.68 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: -2.55 |
| 1. PubChem BioAssay data set, |
Source(1):
