N-(3-cyano-6-(1-methyl-1H-pyrazole-5-carbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1-methyl-1H-pyrazole-4-carboxamide

ID: ALA5204076

PubChem CID: 168293878

Max Phase: Preclinical

Molecular Formula: C18H17N7O2S

Molecular Weight: 395.45

Names and Identifiers

Canonical SMILES:  Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2ccnn2C)C3)cn1

Standard InChI:  InChI=1S/C18H17N7O2S/c1-23-9-11(8-21-23)16(26)22-17-13(7-19)12-4-6-25(10-15(12)28-17)18(27)14-3-5-20-24(14)2/h3,5,8-9H,4,6,10H2,1-2H3,(H,22,26)

Standard InChI Key:  HRYMUBGCNLXLRG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.2660   -1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.9715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -1.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -0.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -1.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6538    1.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6875   -1.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    0.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1567   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5204076

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.45

Molecular Weight (Monoisotopic): 395.1164

AlogP: 1.54

#Rotatable Bonds: 3

Polar Surface Area: 108.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.95

CX Basic pKa: 1.50

CX LogP: 0.84

CX LogD: 0.84

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -2.99

References

1. Jin W, Zhang T, Zhou W, He P, Sun Y, Hu S, Chen H, Ma X, Peng Y, Yi Z, Liu M, Chen Y..  (2022)  Discovery of 2-Amino-3-cyanothiophene Derivatives as Potent STAT3 Inhibitors for the Treatment of Osteosarcoma Growth and Metastasis.,  65  (9.0): [PMID:35476936] [10.1021/acs.jmedchem.2c00004]

Source

Source(1):

• Scientific Literature