ID: ALA2271292

Max Phase: Preclinical

Molecular Formula: C13H10ClF3N4O

Molecular Weight: 330.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N(C=O)Cc2ccc(Cl)cc2)nc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C13H10ClF3N4O/c1-8-18-11(13(15,16)17)20-12(19-8)21(7-22)6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3

Standard InChI Key:  GDILJKGSBANGRH-UHFFFAOYSA-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: 330.70

Molecular Weight (Monoisotopic): 330.0495

AlogP: 3.02

#Rotatable Bonds: 4

Polar Surface Area: 58.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.18

References

1. KOTAKA E, OHKI S, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, WAKABAYASHI K.  (2001)  Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(N-Acylbenzylamino)-4-methyl-6-fluoroalkyl-1, 3, 5-triazine Derivatives,  26  (3): [10.1584/jpestics.26.257]

Source

Source(1):

• Scientific Literature