ID: ALA2269436

Max Phase: Preclinical

Molecular Formula: C12H11Cl3N4

Molecular Weight: 317.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(NCc2ccccc2)nc(C(Cl)(Cl)Cl)n1

Standard InChI:  InChI=1S/C12H11Cl3N4/c1-8-17-10(12(13,14)15)19-11(18-8)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17,18,19)

Standard InChI Key:  AMIVPYHKPRFFOY-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: 317.61

Molecular Weight (Monoisotopic): 316.0049

AlogP: 3.62

#Rotatable Bonds: 3

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: 13.88

CX Basic pKa: 3.01

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -1.16

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