ID: ALA3728044

Max Phase: Preclinical

Molecular Formula: C27H24N4O2S

Molecular Weight: 468.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C

Standard InChI:  InChI=1S/C27H24N4O2S/c1-4-28-26(33)24-15(2)22(29-16(24)3)13-20-19-12-18(10-11-21(19)30-25(20)32)23-14-34-27(31-23)17-8-6-5-7-9-17/h5-14,29H,4H2,1-3H3,(H,28,33)(H,30,32)/b20-13-

Standard InChI Key:  RUIFFZUDBNULIZ-MOSHPQCFSA-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: 468.58

Molecular Weight (Monoisotopic): 468.1620

AlogP: 5.66

#Rotatable Bonds: 5

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.09

CX Basic pKa: 1.59

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.16

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