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

ID: ALA3730138

Chembl Id: CHEMBL3730138

PubChem CID: 118696408

Max Phase: Preclinical

Molecular Formula: C20H17N3O

Molecular Weight: 315.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(/C=C2\C(=O)Nc3c2cccc3-c2ccncc2)[nH]1

Standard InChI:  InChI=1S/C20H17N3O/c1-12-10-13(2)22-18(12)11-17-16-5-3-4-15(19(16)23-20(17)24)14-6-8-21-9-7-14/h3-11,22H,1-2H3,(H,23,24)/b17-11-

Standard InChI Key:  CZWKZNULZNKCTQ-BOPFTXTBSA-N

Alternative Forms

1. Parent:

   

   ALA3730138

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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: 315.38

Molecular Weight (Monoisotopic): 315.1372

AlogP: 4.19

#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: 10.82

CX Basic pKa: 4.77

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.35

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