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

ID: ALA3730933

Chembl Id: CHEMBL3730933

PubChem CID: 118696405

Max Phase: Preclinical

Molecular Formula: C19H16N4O

Molecular Weight: 316.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(/C=C2\C(=O)Nc3cccc(-c4cncnc4)c32)[nH]1

Standard InChI:  InChI=1S/C19H16N4O/c1-11-6-12(2)22-17(11)7-15-18-14(13-8-20-10-21-9-13)4-3-5-16(18)23-19(15)24/h3-10,22H,1-2H3,(H,23,24)/b15-7-

Standard InChI Key:  LUMWFVBREMTTLF-CHHVJCJISA-N

Alternative Forms

1. Parent:

   

   ALA3730933

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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: 316.36

Molecular Weight (Monoisotopic): 316.1324

AlogP: 3.58

#Rotatable Bonds: 2

Polar Surface Area: 70.67

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: 1.20

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -0.40

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