2-(4-(1H-Tetrazol-5-yl)-1H-pyrazol-1-yl)-4-(4-chlorophenyl)thiazole

ID: ALA3614033

PubChem CID: 122189480

Max Phase: Preclinical

Molecular Formula: C13H8ClN7S

Molecular Weight: 329.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)cc1

Standard InChI:  InChI=1S/C13H8ClN7S/c14-10-3-1-8(2-4-10)11-7-22-13(16-11)21-6-9(5-15-21)12-17-19-20-18-12/h1-7H,(H,17,18,19,20)

Standard InChI Key:  QFRWAGSZXCQHBD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.2010   -3.2956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -1.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -2.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1866    1.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463    2.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    1.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0697    0.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5905    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  9 12  1  0
  4  6  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 13 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 18 22  1  0
 16 22  1  0
  2 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3614033

   ---

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: 329.78

Molecular Weight (Monoisotopic): 329.0250

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 85.17

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.98

CX Basic pKa: 0.66

CX LogP: 3.32

CX LogD: 1.71

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -2.75

References

1. Duan LM, Yu HY, Li YL, Jia CJ..  (2015)  Design and discovery of 2-(4-(1H-tetrazol-5-yl)-1H-pyrazol-1-yl)-4-(4-phenyl)thiazole derivatives as cardiotonic agents via inhibition of PDE3.,  23  (18): [PMID:26319621] [10.1016/j.bmc.2015.08.002]

Source

Source(1):

• Scientific Literature