ID: ALA2270226

Max Phase: Preclinical

Molecular Formula: C12H13FN4

Molecular Weight: 232.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(CF)nc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C12H13FN4/c1-9-15-11(7-13)17-12(16-9)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15,16,17)

Standard InChI Key:  UQIZIFLLUIGTEU-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: 232.26

Molecular Weight (Monoisotopic): 232.1124

AlogP: 2.26

#Rotatable Bonds: 4

Polar Surface Area: 50.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.93

CX Basic pKa: 3.61

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.88

Np Likeness Score: -1.51

References

1. INOUE H, OHKI S, KOTAKA E, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, BOGER P, WAKABAYASHI K.  (2000)  Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(Fluorinated methyl-4-benzylamino-6-methyl)-1, 3, 5-triazines,  25  (2): [10.1584/jpestics.25.101]

2. Fujimori A, Ikeda Y, Okano R, Hiraki M, Rensen JJSv, Boger P, Kohno H, Wakabayashi K.  (2005)  Synthesis and Inhibitory Effect on Photosynthetic Electron Transport of 1,3,5-Triazinylcarboxylic Acid Derivatives,  30  (1): [10.1584/jpestics.30.39]

Source

Source(1):

• Scientific Literature