SID4249175

ID: ALA1595178

PubChem CID: 707391

Max Phase: Preclinical

Molecular Formula: C12H7ClN2O2

Molecular Weight: 246.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2nnc(-c3ccco3)o2)cc1

Standard InChI:  InChI=1S/C12H7ClN2O2/c13-9-5-3-8(4-6-9)11-14-15-12(17-11)10-2-1-7-16-10/h1-7H

Standard InChI Key:  VFBWOOHDXXQWDU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.0378   -2.4720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    0.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2  6  1  0
  2  7  1  0
  3  9  1  0
  3 16  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
  9 12  2  0
 10 14  1  0
 11 15  2  0
 12 17  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1595178

   2-(4-Chlorophenyl)-5-(furan-2-yl)-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: 246.65

Molecular Weight (Monoisotopic): 246.0196

AlogP: 3.65

#Rotatable Bonds: 2

Polar Surface Area: 52.06

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -1.78

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays