ID: ALA2296612

Max Phase: Preclinical

Molecular Formula: C20H18ClN7O3

Molecular Weight: 439.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2nnc(CN3CCC(n4nc5ccccc5n4)CC3)o2)cc1Cl

Standard InChI:  InChI=1S/C20H18ClN7O3/c21-15-11-13(5-6-18(15)28(29)30)20-23-22-19(31-20)12-26-9-7-14(8-10-26)27-24-16-3-1-2-4-17(16)25-27/h1-6,11,14H,7-10,12H2

Standard InChI Key:  ZKTJTGSKUGLQLK-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: 439.86

Molecular Weight (Monoisotopic): 439.1160

AlogP: 3.88

#Rotatable Bonds: 5

Polar Surface Area: 116.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.16

CX LogP: 2.86

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.83

References

1. Vankadari SR, Mandala D, Pochampalli J, Tigulla P, Valeru A, Thampu R.  (2013)  Synthesis, evaluation of antimicrobial activity, and molecular modeling of novel 2-((4-(2H-benzo[d] [1,2,3] triazol-2-yl)piperidin-1-yl)methyl)-5-substituted phenyl-1,3,4-oxadiazoles,  22  (12): [10.1007/s00044-013-0573-9]

Source

Source(1):

• Scientific Literature