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

ID: ALA3732268

Chembl Id: CHEMBL3732268

PubChem CID: 118696333

Max Phase: Preclinical

Molecular Formula: C33H35N5O2

Molecular Weight: 533.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)cn4)cc32)c1C

Standard InChI:  InChI=1S/C33H35N5O2/c1-5-38(6-2)17-16-34-33(40)31-21(3)30(36-22(31)4)19-27-26-18-24(12-15-29(26)37-32(27)39)28-14-13-25(20-35-28)23-10-8-7-9-11-23/h7-15,18-20,36H,5-6,16-17H2,1-4H3,(H,34,40)(H,37,39)/b27-19-

Standard InChI Key:  LFJULZIHTJLJSK-DIBXZPPDSA-N

Alternative Forms

1. Parent:

   

   ALA3732268

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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: 533.68

Molecular Weight (Monoisotopic): 533.2791

AlogP: 5.92

#Rotatable Bonds: 9

Polar Surface Area: 90.12

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.13

CX Basic pKa: 9.04

CX LogP: 5.25

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.97

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