ID: ALA2270227

Max Phase: Preclinical

Molecular Formula: C12H12BrFN4

Molecular Weight: 311.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(CF)nc(NCc2ccc(Br)cc2)n1

Standard InChI:  InChI=1S/C12H12BrFN4/c1-8-16-11(6-14)18-12(17-8)15-7-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H,15,16,17,18)

Standard InChI Key:  PISLKSRUCVWVIO-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: 311.16

Molecular Weight (Monoisotopic): 310.0229

AlogP: 3.02

#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: 13.93

CX Basic pKa: 3.61

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.94

Np Likeness Score: -1.57

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]

Source

Source(1):

• Scientific Literature