ID: ALA2296302

Max Phase: Preclinical

Molecular Formula: C21H22N6O2

Molecular Weight: 390.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2nnc(CN3CCC(n4nc5ccccc5n4)CC3)o2)c1

Standard InChI:  InChI=1S/C21H22N6O2/c1-28-17-6-4-5-15(13-17)21-23-22-20(29-21)14-26-11-9-16(10-12-26)27-24-18-7-2-3-8-19(18)25-27/h2-8,13,16H,9-12,14H2,1H3

Standard InChI Key:  WXMIFGVZFNGUKU-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: 390.45

Molecular Weight (Monoisotopic): 390.1804

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 82.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.23

CX LogP: 2.16

CX LogD: 1.93

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.49

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