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

ID: ALA3731842

Chembl Id: CHEMBL3731842

PubChem CID: 118696413

Max Phase: Preclinical

Molecular Formula: C28H33N5O3

Molecular Weight: 487.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2cccnc2OC)c1C

Standard InChI:  InChI=1S/C28H33N5O3/c1-6-33(7-2)15-14-29-27(35)24-17(3)23(31-18(24)4)16-22-20-11-8-10-19(25(20)32-26(22)34)21-12-9-13-30-28(21)36-5/h8-13,16,31H,6-7,14-15H2,1-5H3,(H,29,35)(H,32,34)/b22-16-

Standard InChI Key:  PVYVBMSDSYXHMV-JWGURIENSA-N

Alternative Forms

1. Parent:

   

   ALA3731842

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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: 487.60

Molecular Weight (Monoisotopic): 487.2583

AlogP: 4.27

#Rotatable Bonds: 9

Polar Surface Area: 99.35

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.71

CX Basic pKa: 9.03

CX LogP: 3.53

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.89

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