ID: ALA2271288

Max Phase: Preclinical

Molecular Formula: C14H13F3N4O

Molecular Weight: 310.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N(Cc1ccccc1)c1nc(C)nc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C14H13F3N4O/c1-9-18-12(14(15,16)17)20-13(19-9)21(10(2)22)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3

Standard InChI Key:  KMCQFUADQJMPFK-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: 310.28

Molecular Weight (Monoisotopic): 310.1041

AlogP: 2.75

#Rotatable Bonds: 3

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: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.49

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