ID: ALA1326349
Chembl Id: CHEMBL1326349
PubChem CID: 2434116
Max Phase: Preclinical
Molecular Formula: C23H18ClN5S
Molecular Weight: 431.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1cccc(Cl)c1
Standard InChI: InChI=1S/C23H18ClN5S/c24-16-9-6-10-17(13-16)29-22(25)21(15-7-2-1-3-8-15)20(28-29)14-30-23-26-18-11-4-5-12-19(18)27-23/h1-13H,14,25H2,(H,26,27)
Standard InChI Key: QFBNCPDZJWRRDI-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: 431.95 | Molecular Weight (Monoisotopic): 431.0971 | AlogP: 5.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.42 | CX Basic pKa: 4.21 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -1.87 |
| 1. PubChem BioAssay data set, |
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