ID: ALA2296298

Max Phase: Preclinical

Molecular Formula: C21H21BrN6O

Molecular Weight: 453.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2nnc(CN3CCC(n4nc5ccccc5n4)CC3)o2)cc1Br

Standard InChI:  InChI=1S/C21H21BrN6O/c1-14-6-7-15(12-17(14)22)21-24-23-20(29-21)13-27-10-8-16(9-11-27)28-25-18-4-2-3-5-19(18)26-28/h2-7,12,16H,8-11,13H2,1H3

Standard InChI Key:  DIUYKZZJAIBGAX-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: 453.34

Molecular Weight (Monoisotopic): 452.0960

AlogP: 4.39

#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: 7.23

CX LogP: 3.60

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.53

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