(Z)-N-(2-(diethylamino)ethyl)-2,4-dimethyl-5-((2-oxo-7-(pyrimidin-5-yl)indolin-3-ylidene)methyl)-1H-pyrrole-3-carboxamide

ID: ALA3730729

Chembl Id: CHEMBL3730729

PubChem CID: 118696411

Max Phase: Preclinical

Molecular Formula: C26H30N6O2

Molecular Weight: 458.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2cncnc2)c1C

Standard InChI:  InChI=1S/C26H30N6O2/c1-5-32(6-2)11-10-29-26(34)23-16(3)22(30-17(23)4)12-21-20-9-7-8-19(24(20)31-25(21)33)18-13-27-15-28-14-18/h7-9,12-15,30H,5-6,10-11H2,1-4H3,(H,29,34)(H,31,33)/b21-12-

Standard InChI Key:  WDLLQKVEWGBKNC-MTJSOVHGSA-N

Alternative Forms

1. Parent:

   

   ALA3730729

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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: 458.57

Molecular Weight (Monoisotopic): 458.2430

AlogP: 3.65

#Rotatable Bonds: 8

Polar Surface Area: 103.01

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.74

CX Basic pKa: 9.04

CX LogP: 2.39

CX LogD: 0.86

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.94

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