2-(3-(6-Methylpyridin-2-yl)-4-(thieno[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl)-N-phenylacetamide

ID: ALA4576703

PubChem CID: 155553747

Max Phase: Preclinical

Molecular Formula: C24H19N5OS

Molecular Weight: 425.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2cc3cnccc3s2)n1

Standard InChI:  InChI=1S/C24H19N5OS/c1-16-6-5-9-20(26-16)24-19(22-12-17-13-25-11-10-21(17)31-22)14-29(28-24)15-23(30)27-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,27,30)

Standard InChI Key:  YVABZJGVIULAAE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.5112  -20.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980  -21.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976  -21.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051  -21.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573  -20.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934  -22.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155  -21.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104  -22.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775  -23.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554  -23.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662  -22.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239  -24.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218  -21.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328  -21.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8500  -21.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267  -22.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2629  -23.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0810  -23.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869  -23.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742  -22.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114  -19.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560  -20.7584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069  -20.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129  -19.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063  -18.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937  -18.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896  -19.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986  -20.1573    0.0000 C   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
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  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
M  END

Alternative Forms

1. Parent:

   

   ALA4576703

   ---

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: 425.52

Molecular Weight (Monoisotopic): 425.1310

AlogP: 5.17

#Rotatable Bonds: 5

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.27

CX Basic pKa: 3.67

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.81

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