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

ID: ALA3730313

Chembl Id: CHEMBL3730313

PubChem CID: 118696407

Max Phase: Preclinical

Molecular Formula: C21H19N3O

Molecular Weight: 329.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cncc(-c2cccc3c2NC(=O)/C3=C\c2[nH]c(C)cc2C)c1

Standard InChI:  InChI=1S/C21H19N3O/c1-12-7-15(11-22-10-12)16-5-4-6-17-18(21(25)24-20(16)17)9-19-13(2)8-14(3)23-19/h4-11,23H,1-3H3,(H,24,25)/b18-9-

Standard InChI Key:  VVSASCIPXSQWSA-NVMNQCDNSA-N

Alternative Forms

1. Parent:

   

   ALA3730313

   ---

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: 329.40

Molecular Weight (Monoisotopic): 329.1528

AlogP: 4.49

#Rotatable Bonds: 2

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.77

CX Basic pKa: 5.13

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -0.48

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