2-(1-((5-(2,3-Difluorophenyl)-1,3,4-oxadiazol-2-yl)methyl)piperidin-4-yl)2H-benzo[d][1,2,3]triazole

ID: ALA2296301

PubChem CID: 76313126

Max Phase: Preclinical

Molecular Formula: C20H18F2N6O

Molecular Weight: 396.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(-c2nnc(CN3CCC(n4nc5ccccc5n4)CC3)o2)c1F

Standard InChI:  InChI=1S/C20H18F2N6O/c21-15-5-3-4-14(19(15)22)20-24-23-18(29-20)12-27-10-8-13(9-11-27)28-25-16-6-1-2-7-17(16)26-28/h1-7,13H,8-12H2

Standard InChI Key:  ZEFIJWHKINWYHO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.1933  -11.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760  -12.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652  -12.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717  -11.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884  -11.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8196  -10.4316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736  -11.8262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2296301

   2-[[4-(Benzotriazol-2-yl)-1-piperidyl]methyl]-5-(2,3-difluorophenyl)-1,3,4-oxadiazole

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

Calculated Properties

Molecular Weight: 396.40

Molecular Weight (Monoisotopic): 396.1510

AlogP: 3.60

#Rotatable Bonds: 4

Polar Surface Area: 72.87

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 2.60

CX LogD: 2.42

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.75

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