ID: ALA2296299

Max Phase: Preclinical

Molecular Formula: C20H20N6O

Molecular Weight: 360.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2nnc(CN3CCC(n4nc5ccccc5n4)CC3)o2)cc1

Standard InChI:  InChI=1S/C20H20N6O/c1-2-6-15(7-3-1)20-22-21-19(27-20)14-25-12-10-16(11-13-25)26-23-17-8-4-5-9-18(17)24-26/h1-9,16H,10-14H2

Standard InChI Key:  NQZCCTKRAAVDOM-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: 360.42

Molecular Weight (Monoisotopic): 360.1699

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 72.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.25

CX LogP: 2.32

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.51

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