SID14724741

ID: ALA1408099

Cas Number: 2492-02-6

PubChem CID: 756154

Max Phase: Preclinical

Molecular Formula: C14H8Cl2N2O

Molecular Weight: 291.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccccc1-c1nnc(-c2ccccc2Cl)o1

Standard InChI:  InChI=1S/C14H8Cl2N2O/c15-11-7-3-1-5-9(11)13-17-18-14(19-13)10-6-2-4-8-12(10)16/h1-8H

Standard InChI Key:  HJRVKBPHIYZIJK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.1042   -2.8138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.8917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -2.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -2.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -3.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -4.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 11  1  0
  3  6  1  0
  3  7  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 12  2  0
  9 11  1  0
  9 13  2  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 18  2  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1408099

   2,5-Bis(2-chlorophenyl)-1,3,4-oxadiazole

Molecule Features

Natural Product: Yes

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: 291.14

Molecular Weight (Monoisotopic): 290.0014

AlogP: 4.71

#Rotatable Bonds: 2

Polar Surface Area: 38.92

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -1.03

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays