SID17504074

ID: ALA1585226

PubChem CID: 7441600

Max Phase: Preclinical

Molecular Formula: C14H8N2OS

Molecular Weight: 252.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=C/c1ccco1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C14H8N2OS/c15-9-10(8-11-4-3-7-17-11)14-16-12-5-1-2-6-13(12)18-14/h1-8H/b10-8-

Standard InChI Key:  DBIXCVADFDLNNY-NTMALXAHSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2951   -0.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -2.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  6  1  0
  2 12  1  0
  2 17  1  0
  3  5  2  0
  3  7  1  0
  4 13  3  0
  5  8  1  0
  6  7  1  0
  6 10  2  0
  7 11  2  0
  8  9  2  0
  8 13  1  0
  9 12  1  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 14 15  2  0
 16 18  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1585226

   (Z)-2-Benzothiazol-2-yl-3-furan-2-yl-acrylonitrile

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: 252.30

Molecular Weight (Monoisotopic): 252.0357

AlogP: 3.95

#Rotatable Bonds: 2

Polar Surface Area: 49.82

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.50

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -2.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays