(Z)-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-7-(isoquinolin-4-yl)indolin-2-one

ID: ALA3730730

Chembl Id: CHEMBL3730730

PubChem CID: 118696406

Max Phase: Preclinical

Molecular Formula: C24H19N3O

Molecular Weight: 365.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(/C=C2\C(=O)Nc3c2cccc3-c2cncc3ccccc23)[nH]1

Standard InChI:  InChI=1S/C24H19N3O/c1-14-10-15(2)26-22(14)11-20-18-8-5-9-19(23(18)27-24(20)28)21-13-25-12-16-6-3-4-7-17(16)21/h3-13,26H,1-2H3,(H,27,28)/b20-11-

Standard InChI Key:  WXLKKRABYICDIH-JAIQZWGSSA-N

Alternative Forms

1. Parent:

   

   ALA3730730

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 365.44

Molecular Weight (Monoisotopic): 365.1528

AlogP: 5.34

#Rotatable Bonds: 2

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.76

CX Basic pKa: 4.83

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.29

References

1.  (2014)  3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, 

2.  (2019)  3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, 

Source

Source(1):

• Patent Bioactivity Data