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Compound Detail

CHEMBL4166111

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COc1cc(OC)c(C(C)C)cc1C(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166111
Phase Preclinical
Structure Type MOL
InChI Key YAHQRJCXYLXABW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

681.2
MW (Da)
6.31
ALogP
10
HBA
4
HBD
160.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37ClN6O6S
MW 681.22
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.45

Literature References

PubMed DOI Target Context # Activities
29288940 10.1016/j.ejmech.2017.12.060 ALK tyrosine kinase receptor 1
29288940 10.1016/j.ejmech.2017.12.060 NCI-H3122 1

Data from ChEMBL 36 via Core Engine