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

ID: ALA3729991

Chembl Id: CHEMBL3729991

PubChem CID: 118696410

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)Nc3c2cccc3-c2ccncc2)c1C

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

Standard InChI Key:  VUDNJQOTYARQPY-JWGURIENSA-N

Alternative Forms

1. Parent:

   

   ALA3729991

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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: 10.82

CX Basic pKa: 9.04

CX LogP: 3.11

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.86

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