ID: ALA4782977

Max Phase: Preclinical

Molecular Formula: C32H33N3O2S2

Molecular Weight: 555.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)sc(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)s4)cc32)c1C

Standard InChI:  InChI=1S/C32H33N3O2S2/c1-5-35(6-2)17-16-33-32(37)30-20(3)29(38-21(30)4)19-25-24-18-23(12-13-26(24)34-31(25)36)28-15-14-27(39-28)22-10-8-7-9-11-22/h7-15,18-19H,5-6,16-17H2,1-4H3,(H,33,37)(H,34,36)/b25-19-

Standard InChI Key:  HNFGABPBUHXKHM-PLRJNAJWSA-N

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

Properties

Molecular Weight: 555.77

Molecular Weight (Monoisotopic): 555.2014

AlogP: 7.32

#Rotatable Bonds: 9

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.17

CX Basic pKa: 9.04

CX LogP: 7.21

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.91

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