ID: ALA2269430

Max Phase: Preclinical

Molecular Formula: C13H16N4

Molecular Weight: 228.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc(C)nc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C13H16N4/c1-3-12-15-10(2)16-13(17-12)14-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15,16,17)

Standard InChI Key:  PWJTXTFIQSXYSF-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: 228.30

Molecular Weight (Monoisotopic): 228.1375

AlogP: 2.35

#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:

CX Basic pKa: 5.41

CX LogP: 3.43

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: -1.63

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