(Z)-N-(2-(diethylamino)ethyl)-2,4-dimethyl-5-((2'-oxo-6,7'-biindolin-3'-ylidene)methyl)-1H-pyrrole-3-carboxamide

ID: ALA3731748

Chembl Id: CHEMBL3731748

PubChem CID: 118696412

Max Phase: Preclinical

Molecular Formula: C30H33N5O2

Molecular Weight: 495.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2ccc3cc[nH]c3c2)c1C

Standard InChI:  InChI=1S/C30H33N5O2/c1-5-35(6-2)15-14-32-30(37)27-18(3)25(33-19(27)4)17-24-23-9-7-8-22(28(23)34-29(24)36)21-11-10-20-12-13-31-26(20)16-21/h7-13,16-17,31,33H,5-6,14-15H2,1-4H3,(H,32,37)(H,34,36)/b24-17-

Standard InChI Key:  DICLTDJDTYBWRP-ULJHMMPZSA-N

Alternative Forms

1. Parent:

   

   ALA3731748

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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: 495.63

Molecular Weight (Monoisotopic): 495.2634

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 93.02

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.83

CX Basic pKa: 9.04

CX LogP: 4.43

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -0.69

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