ID: ALA2271290

Max Phase: Preclinical

Molecular Formula: C17H19F3N4O

Molecular Weight: 352.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H19F3N4O/c1-11-21-13(17(18,19)20)23-15(22-11)24(14(25)16(2,3)4)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3

Standard InChI Key:  JNEDLSODIIFRHX-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: 352.36

Molecular Weight (Monoisotopic): 352.1511

AlogP: 3.78

#Rotatable Bonds: 3

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: 5.23

CX LogD: 5.23

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -1.37

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