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

ID: ALA5204995

PubChem CID: 168296428

Max Phase: Preclinical

Molecular Formula: C18H14ClN5O3S

Molecular Weight: 415.86

Names and Identifiers

Canonical SMILES:  Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2ccc(Cl)o2)C3)cn1

Standard InChI:  InChI=1S/C18H14ClN5O3S/c1-23-8-10(7-21-23)16(25)22-17-12(6-20)11-4-5-24(9-14(11)28-17)18(26)13-2-3-15(19)27-13/h2-3,7-8H,4-5,9H2,1H3,(H,22,25)

Standard InChI Key:  XBTVYSXGAHAPFB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5204995

   ---

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: 415.86

Molecular Weight (Monoisotopic): 415.0506

AlogP: 3.05

#Rotatable Bonds: 3

Polar Surface Area: 104.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.95

CX Basic pKa: 1.16

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -2.92

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