3-(5-(2-oxoindolin-5-yl)-1H-pyrazol-1-yl)benzonitrile

ID: ALA4779454

Chembl Id: CHEMBL4779454

PubChem CID: 118696302

Max Phase: Preclinical

Molecular Formula: C18H12N4O

Molecular Weight: 300.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(-n2nccc2-c2ccc3c(c2)CC(=O)N3)c1

Standard InChI:  InChI=1S/C18H12N4O/c19-11-12-2-1-3-15(8-12)22-17(6-7-20-22)13-4-5-16-14(9-13)10-18(23)21-16/h1-9H,10H2,(H,21,23)

Standard InChI Key:  FFIFVBLNFAOZBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779454

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 300.32

Molecular Weight (Monoisotopic): 300.1011

AlogP: 2.91

#Rotatable Bonds: 2

Polar Surface Area: 70.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.10

CX Basic pKa: 1.60

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.88

References

1.  (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