(Z)-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-4,6'-biindolin-2-one

ID: ALA3728544

Chembl Id: CHEMBL3728544

PubChem CID: 118696397

Max Phase: Preclinical

Molecular Formula: C23H19N3O

Molecular Weight: 353.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(/C=C2\C(=O)Nc3cccc(-c4ccc5cc[nH]c5c4)c32)[nH]1

Standard InChI:  InChI=1S/C23H19N3O/c1-13-10-14(2)25-20(13)12-18-22-17(4-3-5-19(22)26-23(18)27)16-7-6-15-8-9-24-21(15)11-16/h3-12,24-25H,1-2H3,(H,26,27)/b18-12-

Standard InChI Key:  KPRRTRVKYUKPFS-PDGQHHTCSA-N

Alternative Forms

1. Parent:

   

   ALA3728544

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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: 353.43

Molecular Weight (Monoisotopic): 353.1528

AlogP: 5.27

#Rotatable Bonds: 2

Polar Surface Area: 60.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.21

CX Basic pKa:

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -0.11

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