SID161005208

ID: ALA3182577

Cas Number: 71541-39-4

PubChem CID: 731349

Max Phase: Preclinical

Molecular Formula: C14H9ClN2S

Molecular Weight: 272.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2csc(-c3cccnc3)n2)cc1

Standard InChI:  InChI=1S/C14H9ClN2S/c15-12-5-3-10(4-6-12)13-9-18-14(17-13)11-2-1-7-16-8-11/h1-9H

Standard InChI Key:  KCFFGQZFWUERFK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.8934    0.6369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    2.2501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    0.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305   -2.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  6  1  0
  2  9  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:

   

   ALA3182577

   3-[4-(4-Chlorophenyl)-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: 272.76

Molecular Weight (Monoisotopic): 272.0175

AlogP: 4.53

#Rotatable Bonds: 2

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.99

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -2.08

References

1. PubChem BioAssay data set, 

2. Melo-Filho CC, Braga RC, Muratov EN, Franco CH, Moraes CB, Freitas-Junior LH, Andrade CH..  (2019)  Discovery of new potent hits against intracellular Trypanosoma cruzi by QSAR-based virtual screening.,  163  [PMID:30562700] [10.1016/j.ejmech.2018.11.062]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays