ID: ALA2269433

Max Phase: Preclinical

Molecular Formula: C12H11F3N4

Molecular Weight: 268.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(NCc2ccccc2)nc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C12H11F3N4/c1-8-17-10(12(13,14)15)19-11(18-8)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17,18,19)

Standard InChI Key:  CIHFTSMKZGYLCG-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: 268.24

Molecular Weight (Monoisotopic): 268.0936

AlogP: 2.81

#Rotatable Bonds: 3

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: 13.75

CX Basic pKa: 2.05

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.55

References

1. KUBOYAMA N, KOIZUMI K, OHKI A, OHKI S, KOHNO H, WAKABAYASHI K.  (1999)  Photosynthetic Electron Transport Inhibitory Activity of 2-Aralkylamino-4-methyl-6-trifluoromethyl-1, 3, 5-triazine Derivatives,  24  (2): [10.1584/jpestics.24.138]

2. 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]

3. 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]

4. 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]

5. KUBOYAMA N, KOIZUMI K, OHKI S, WAKABAYASHI K.  (1998)  Synthesis and Herbicidal Activity of 2-Benzylamino-4-methyl-6-trifluoromethyl-1, 3, 5-triazune Derivatives,  23  (3): [10.1584/jpestics.23.268]

Source

Source(1):

• Scientific Literature