3-cyano-N-(2-methoxypyridin-3-yl)-2-(1-methyl-1H-pyrazole-4-carboxamido)-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxamide

ID: ALA5175326

Chembl Id: CHEMBL5175326

PubChem CID: 168277731

Max Phase: Preclinical

Molecular Formula: C20H19N7O3S

Molecular Weight: 437.49

Names and Identifiers

Canonical SMILES:  COc1ncccc1NC(=O)N1CCc2c(sc(NC(=O)c3cnn(C)c3)c2C#N)C1

Standard InChI:  InChI=1S/C20H19N7O3S/c1-26-10-12(9-23-26)17(28)25-19-14(8-21)13-5-7-27(11-16(13)31-19)20(29)24-15-4-3-6-22-18(15)30-2/h3-4,6,9-10H,5,7,11H2,1-2H3,(H,24,29)(H,25,28)

Standard InChI Key:  ZNPDYWVFOORTBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175326

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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: 437.49

Molecular Weight (Monoisotopic): 437.1270

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 125.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.76

CX Basic pKa: 2.34

CX LogP: 1.76

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -2.87

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