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

ID: ALA3733222

Chembl Id: CHEMBL3733222

PubChem CID: 118696399

Max Phase: Preclinical

Molecular Formula: C20H18N4O2

Molecular Weight: 346.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2cccc3c2NC(=O)/C3=C\c2[nH]c(C)cc2C)cn1

Standard InChI:  InChI=1S/C20H18N4O2/c1-11-7-12(2)23-17(11)8-16-15-6-4-5-14(18(15)24-19(16)25)13-9-21-20(26-3)22-10-13/h4-10,23H,1-3H3,(H,24,25)/b16-8-

Standard InChI Key:  WMIPPPPARYWRSU-PXNMLYILSA-N

Alternative Forms

1. Parent:

   

   ALA3733222

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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: 346.39

Molecular Weight (Monoisotopic): 346.1430

AlogP: 3.59

#Rotatable Bonds: 3

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.74

CX Basic pKa: 1.45

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -0.43

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