ID: ALA2270231

Max Phase: Preclinical

Molecular Formula: C12H11ClF2N4

Molecular Weight: 284.70

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H11ClF2N4/c1-7-17-11(10(14)15)19-12(18-7)16-6-8-2-4-9(13)5-3-8/h2-5,10H,6H2,1H3,(H,16,17,18,19)

Standard InChI Key:  JKYZNZGSOSLLRG-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: 284.70

Molecular Weight (Monoisotopic): 284.0640

AlogP: 3.38

#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: 13.84

CX Basic pKa: 2.63

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.85

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. 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