ID: ALA3732718

Max Phase: Preclinical

Molecular Formula: C36H41N5O4S

Molecular Weight: 639.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CCc1ccc(-c2nc(-c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN(CC)CC)c3C)C(=O)N4)cs2)cc1

Standard InChI:  InChI=1S/C36H41N5O4S/c1-6-41(7-2)18-17-37-35(44)33-22(4)30(38-23(33)5)20-28-27-19-26(14-15-29(27)39-34(28)43)31-21-46-36(40-31)25-12-9-24(10-13-25)11-16-32(42)45-8-3/h9-10,12-15,19-21,38H,6-8,11,16-18H2,1-5H3,(H,37,44)(H,39,43)/b28-20-

Standard InChI Key:  NQPCRSCXFVREFI-RRAHZORUSA-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: 639.82

Molecular Weight (Monoisotopic): 639.2879

AlogP: 6.48

#Rotatable Bonds: 13

Polar Surface Area: 116.42

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 9.04

CX LogP: 6.09

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -1.04

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