ID: ALA2271289

Max Phase: Preclinical

Molecular Formula: C16H17F3N4O

Molecular Weight: 338.33

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H17F3N4O/c1-3-7-13(24)23(10-12-8-5-4-6-9-12)15-21-11(2)20-14(22-15)16(17,18)19/h4-6,8-9H,3,7,10H2,1-2H3

Standard InChI Key:  RDSBQCWAOJJRES-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: 338.33

Molecular Weight (Monoisotopic): 338.1354

AlogP: 3.53

#Rotatable Bonds: 5

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: 4.53

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.51

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