ID: ALA1509082
Chembl Id: CHEMBL1509082
PubChem CID: 4247468
Max Phase: Preclinical
Molecular Formula: C16H14FN3O2S
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(F)c3)sc2n1
Standard InChI: InChI=1S/C16H14FN3O2S/c1-9-6-10(2)18-15-14(9)16(22)20(23-15)8-13(21)19-12-5-3-4-11(17)7-12/h3-7H,8H2,1-2H3,(H,19,21)
Standard InChI Key: IBQOHGWFALSCHS-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: 331.37 | Molecular Weight (Monoisotopic): 331.0791 | AlogP: 2.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.00 | CX Basic pKa: 3.24 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.95 |
| 1. PubChem BioAssay data set, |
Source(1):
