ID: ALA2269225

Max Phase: Preclinical

Molecular Formula: C13H10F6N4

Molecular Weight: 336.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(NCc2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C13H10F6N4/c1-7-21-10(13(17,18)19)23-11(22-7)20-6-8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3,(H,20,21,22,23)

Standard InChI Key:  HKWSLHKFXALNTM-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: 336.24

Molecular Weight (Monoisotopic): 336.0810

AlogP: 3.83

#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: 4.72

CX LogD: 4.72

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -1.45

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. 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