SID161005209

ID: ALA3188215

PubChem CID: 2823850

Max Phase: Preclinical

Molecular Formula: C15H12N2OS

Molecular Weight: 268.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2csc(-c3ccncc3)n2)cc1

Standard InChI:  InChI=1S/C15H12N2OS/c1-18-13-4-2-11(3-5-13)14-10-19-15(17-14)12-6-8-16-9-7-12/h2-10H,1H3

Standard InChI Key:  SKHJXKHKCQDSOX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.3609    2.0886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128    0.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -0.0133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102   -1.6505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  9  1  0
  2 14  1  0
  2 19  1  0
  3  5  1  0
  3  6  2  0
  4 17  2  0
  4 18  1  0
  5  7  1  0
  5  9  2  0
  6  8  1  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
 14 15  2  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3188215

   4-(4-Methoxyphenyl)-2-pyridin-4-yl-1,3-thiazole

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: 268.34

Molecular Weight (Monoisotopic): 268.0670

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.40

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays