ID: ALA2271287

Max Phase: Preclinical

Molecular Formula: C13H11F3N4O

Molecular Weight: 296.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N(C=O)Cc2ccccc2)nc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C13H11F3N4O/c1-9-17-11(13(14,15)16)19-12(18-9)20(8-21)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3

Standard InChI Key:  MWVWISORNPKVBN-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: 296.25

Molecular Weight (Monoisotopic): 296.0885

AlogP: 2.36

#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: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.98

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