(Z)-7-(3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2-oxoindolin-5-yl)phthalazin-1(2H)-one

ID: ALA3731129

Chembl Id: CHEMBL3731129

PubChem CID: 118696617

Max Phase: Preclinical

Molecular Formula: C23H18N4O2

Molecular Weight: 382.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4ccc5cn[nH]c(=O)c5c4)cc32)[nH]1

Standard InChI:  InChI=1S/C23H18N4O2/c1-12-7-13(2)25-21(12)10-19-18-9-15(5-6-20(18)26-22(19)28)14-3-4-16-11-24-27-23(29)17(16)8-14/h3-11,25H,1-2H3,(H,26,28)(H,27,29)/b19-10-

Standard InChI Key:  KBTRQNUCQJLXLF-GRSHGNNSSA-N

Alternative Forms

1. Parent:

   

   ALA3731129

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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: 382.42

Molecular Weight (Monoisotopic): 382.1430

AlogP: 4.03

#Rotatable Bonds: 2

Polar Surface Area: 90.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.63

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