SID161005210

ID: ALA3185973

Cas Number: 222629-46-1

PubChem CID: 727309

Max Phase: Preclinical

Molecular Formula: C15H12N2OS

Molecular Weight: 268.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2csc(-c3cccnc3)n2)cc1

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

Standard InChI Key:  RVCIJFKRRWVRHZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5015    2.2501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    0.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -2.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    1.8461    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 12  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  1  0
  8 13  2  0
 10 15  1  0
 11 16  2  0
 13 17  1  0
 14 15  2  0
 14 16  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3185973

   3-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]pyridine

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: 3.99

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays