SID7969400

ID: ALA1608480

PubChem CID: 878991

Max Phase: Preclinical

Molecular Formula: C13H10N2OS

Molecular Weight: 242.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1noc(-c2cccs2)n1

Standard InChI:  InChI=1S/C13H10N2OS/c1-9-5-2-3-6-10(9)12-14-13(16-15-12)11-7-4-8-17-11/h2-8H,1H3

Standard InChI Key:  GPVXOJUYRZPKDT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.6135    0.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -1.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -2.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 13  1  0
  2  4  1  0
  2  6  1  0
  3  5  1  0
  3  6  2  0
  4  5  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 11  2  0
  8 10  2  0
  9 12  2  0
  9 17  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 14  2  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1608480

   3-(2-Methylphenyl)-5-(thiophen-2-yl)-1,2,4-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: 242.30

Molecular Weight (Monoisotopic): 242.0514

AlogP: 3.77

#Rotatable Bonds: 2

Polar Surface Area: 38.92

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -2.28

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays