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

ID: ALA3732974

Chembl Id: CHEMBL3732974

PubChem CID: 118696409

Max Phase: Preclinical

Molecular Formula: C28H33N5O2

Molecular Weight: 471.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2cncc(C)c2)c1C

Standard InChI:  InChI=1S/C28H33N5O2/c1-6-33(7-2)12-11-30-28(35)25-18(4)24(31-19(25)5)14-23-22-10-8-9-21(26(22)32-27(23)34)20-13-17(3)15-29-16-20/h8-10,13-16,31H,6-7,11-12H2,1-5H3,(H,30,35)(H,32,34)/b23-14-

Standard InChI Key:  CHDVTOHHDLNYBL-UCQKPKSFSA-N

Alternative Forms

1. Parent:

   

   ALA3732974

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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: 471.61

Molecular Weight (Monoisotopic): 471.2634

AlogP: 4.57

#Rotatable Bonds: 8

Polar Surface Area: 90.12

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.78

CX Basic pKa: 9.04

CX LogP: 3.62

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

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