ID: ALA3197533
Chembl Id: CHEMBL3197533
PubChem CID: 9663711
Max Phase: Preclinical
Molecular Formula: C19H14ClF3N4O2
Molecular Weight: 422.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C19H14ClF3N4O2/c1-11-16(10-24-25-14-6-2-4-12(8-14)18(28)29)17(20)27(26-11)15-7-3-5-13(9-15)19(21,22)23/h2-10,25H,1H3,(H,28,29)/b24-10+
Standard InChI Key: MBANIHBUPRBSDA-YSURURNPSA-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: 422.79 | Molecular Weight (Monoisotopic): 422.0757 | AlogP: 5.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.51 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.72 | CX Basic pKa: 1.80 | CX LogP: 4.87 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -2.03 |
| 1. PubChem BioAssay data set, |
Source(1):
