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

ID: ALA3730376

Chembl Id: CHEMBL3730376

PubChem CID: 118696343

Max Phase: Preclinical

Molecular Formula: C27H31N5O2

Molecular Weight: 457.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cccnc4)cc32)c1C

Standard InChI:  InChI=1S/C27H31N5O2/c1-5-32(6-2)13-12-29-27(34)25-17(3)24(30-18(25)4)15-22-21-14-19(20-8-7-11-28-16-20)9-10-23(21)31-26(22)33/h7-11,14-16,30H,5-6,12-13H2,1-4H3,(H,29,34)(H,31,33)/b22-15-

Standard InChI Key:  FSUPNBLRZODJAF-JCMHNJIXSA-N

Alternative Forms

1. Parent:

   

   ALA3730376

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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: 457.58

Molecular Weight (Monoisotopic): 457.2478

AlogP: 4.26

#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: 11.22

CX Basic pKa: 9.04

CX LogP: 3.21

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.03

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