N-(3-Cyanophenyl)-2-(3-(6-methylpyridin-2-yl)-4-(thieno[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl)ethanethioamide

ID: ALA4513885

PubChem CID: 155539034

Max Phase: Preclinical

Molecular Formula: C25H18N6S2

Molecular Weight: 466.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2cc3cnccc3s2)n1

Standard InChI:  InChI=1S/C25H18N6S2/c1-16-4-2-7-21(28-16)25-20(23-11-18-13-27-9-8-22(18)33-23)14-31(30-25)15-24(32)29-19-6-3-5-17(10-19)12-26/h2-11,13-14H,15H2,1H3,(H,29,32)

Standard InChI Key:  UWGGOJHRAMGQCH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   18.1676   -3.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8764   -4.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9631   -5.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7628   -5.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1703   -4.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6224   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3585   -5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5806   -5.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9756   -5.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1427   -6.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9206   -6.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5314   -6.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0890   -7.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9870   -4.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3980   -5.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2152   -5.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9919   -5.9677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6263   -5.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2177   -6.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6281   -7.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4461   -7.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8521   -6.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4393   -5.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0766   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4212   -4.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8721   -3.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2781   -2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8714   -2.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0589   -2.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6548   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0638   -3.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6683   -6.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4855   -6.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  1  2  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3  7  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 24  2  0
 24 27  1  0
 26 25  1  0
 25  1  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 32 33  3  0
 22 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513885

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.60

Molecular Weight (Monoisotopic): 466.1034

AlogP: 5.84

#Rotatable Bonds: 5

Polar Surface Area: 79.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.37

CX Basic pKa: 3.67

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.86

References

1. Zhu WJ, Cui BW, Wang HM, Nan JX, Piao HR, Lian LH, Jin CH..  (2019)  Design, synthesis, and antifibrosis evaluation of 4-(benzo-[c][1,2,5]thiadiazol-5-yl)-3(5)-(6-methyl- pyridin-2-yl)pyrazole and 3(5)-(6-methylpyridin- 2-yl)-4-(thieno-[3,2,-c]pyridin-2-yl)pyrazole derivatives.,  180  [PMID:31299584] [10.1016/j.ejmech.2019.07.013]

Source

Source(1):

• Scientific Literature