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

ID: ALA5204996

PubChem CID: 168296429

Max Phase: Preclinical

Molecular Formula: C23H19N5O4S

Molecular Weight: 461.50

Names and Identifiers

Canonical SMILES:  COc1c(C(=O)N2CCc3c(sc(NC(=O)c4cnn(C)c4)c3C#N)C2)oc2ccccc12

Standard InChI:  InChI=1S/C23H19N5O4S/c1-27-11-13(10-25-27)21(29)26-22-16(9-24)14-7-8-28(12-18(14)33-22)23(30)20-19(31-2)15-5-3-4-6-17(15)32-20/h3-6,10-11H,7-8,12H2,1-2H3,(H,26,29)

Standard InChI Key:  DOBAQTHWEKJXPG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204996

   ---

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: 461.50

Molecular Weight (Monoisotopic): 461.1158

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 113.39

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: 1.16

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -2.07

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