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

ID: ALA3730146

Chembl Id: CHEMBL3730146

PubChem CID: 118696404

Max Phase: Preclinical

Molecular Formula: C21H19N3O2

Molecular Weight: 345.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ncccc1-c1cccc2c1/C(=C/c1[nH]c(C)cc1C)C(=O)N2

Standard InChI:  InChI=1S/C21H19N3O2/c1-12-10-13(2)23-18(12)11-16-19-14(6-4-8-17(19)24-20(16)25)15-7-5-9-22-21(15)26-3/h4-11,23H,1-3H3,(H,24,25)/b16-11-

Standard InChI Key:  YJAQBNCABOUUCH-WJDWOHSUSA-N

Alternative Forms

1. Parent:

   

   ALA3730146

   ---

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: 345.40

Molecular Weight (Monoisotopic): 345.1477

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.19

CX Basic pKa: 2.68

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.44

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