ID: ALA3213137

Max Phase: Preclinical

Molecular Formula: C14H11ClF3N3

Molecular Weight: 313.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1

Standard InChI:  InChI=1S/C14H11ClF3N3/c1-9(10-3-2-6-19-8-10)20-21-13-7-11(14(16,17)18)4-5-12(13)15/h2-8,21H,1H3/b20-9+

Standard InChI Key:  JFKQFIQZIZKACT-AWQFTUOYSA-N

Molecule Features

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

Properties

Molecular Weight: 313.71

Molecular Weight (Monoisotopic): 313.0594

AlogP: 4.59

#Rotatable Bonds: 3

Polar Surface Area: 37.28

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.32

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -2.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays