ID: ALA2296300

Max Phase: Preclinical

Molecular Formula: C20H19BrN6O

Molecular Weight: 439.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1cccc(-c2nnc(CN3CCC(n4nc5ccccc5n4)CC3)o2)c1

Standard InChI:  InChI=1S/C20H19BrN6O/c21-15-5-3-4-14(12-15)20-23-22-19(28-20)13-26-10-8-16(9-11-26)27-24-17-6-1-2-7-18(17)25-27/h1-7,12,16H,8-11,13H2

Standard InChI Key:  TZIARAHTAQAGBJ-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: 439.32

Molecular Weight (Monoisotopic): 438.0804

AlogP: 4.08

#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: 7.22

CX LogP: 3.09

CX LogD: 2.86

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.64

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