ID: ALA1589769
Chembl Id: CHEMBL1589769
PubChem CID: 5298288
Max Phase: Preclinical
Molecular Formula: C15H13N3OS
Molecular Weight: 283.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccn(-c2ccc(NC(=O)c3cccs3)cc2)n1
Standard InChI: InChI=1S/C15H13N3OS/c1-11-8-9-18(17-11)13-6-4-12(5-7-13)16-15(19)14-3-2-10-20-14/h2-10H,1H3,(H,16,19)
Standard InChI Key: PIEHEWSLPWZSNY-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: 283.36 | Molecular Weight (Monoisotopic): 283.0779 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.48 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -2.92 |
| 1. PubChem BioAssay data set, |
Source(1):
