ID: ALA1542876
Chembl Id: CHEMBL1542876
Cas Number: 338953-41-6
PubChem CID: 1478921
Max Phase: Preclinical
Molecular Formula: C13H7BrClF3N4
Molecular Weight: 391.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc2c1Br
Standard InChI: InChI=1S/C13H7BrClF3N4/c1-6-10(14)12-20-3-7(5-22(12)21-6)11-9(15)2-8(4-19-11)13(16,17)18/h2-5H,1H3
Standard InChI Key: KEYMZPDWDIJUGF-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: 391.58 | Molecular Weight (Monoisotopic): 389.9495 | AlogP: 4.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.78 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -1.75 |
| 1. PubChem BioAssay data set, |
Source(1):
