ID: ALA2228790

Max Phase: Preclinical

Molecular Formula: C16H17ClN6O

Molecular Weight: 344.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Nc1nc(Cl)nc(NCc2cc(-c3ccccc3)no2)n1

Standard InChI:  InChI=1S/C16H17ClN6O/c1-10(2)19-16-21-14(17)20-15(22-16)18-9-12-8-13(23-24-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H2,18,19,20,21,22)

Standard InChI Key:  RXNFIVUBJFRRIT-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: 344.81

Molecular Weight (Monoisotopic): 344.1152

AlogP: 3.61

#Rotatable Bonds: 6

Polar Surface Area: 88.76

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.97

CX Basic pKa: 4.13

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.54

References

1. Zhao H, Liu Y, Cui Z, Beattie D, Gu Y, Wang Q..  (2011)  Design, synthesis, and biological activities of arylmethylamine substituted chlorotriazine and methylthiotriazine compounds.,  59  (21): [PMID:21970768] [10.1021/jf203383s]

Source

Source(1):

• Scientific Literature