ID: ALA3728212

Max Phase: Preclinical

Molecular Formula: C22H18N2O2

Molecular Weight: 342.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4ccc(C=O)cc4)cc32)[nH]1

Standard InChI:  InChI=1S/C22H18N2O2/c1-13-9-14(2)23-21(13)11-19-18-10-17(7-8-20(18)24-22(19)26)16-5-3-15(12-25)4-6-16/h3-12,23H,1-2H3,(H,24,26)/b19-11-

Standard InChI Key:  RABWTLKFYXCNBY-ODLFYWEKSA-N

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

Properties

Molecular Weight: 342.40

Molecular Weight (Monoisotopic): 342.1368

AlogP: 4.60

#Rotatable Bonds: 3

Polar Surface Area: 61.96

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.13

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