ASP-3026

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Synonyms
Status
Molecule Category Free-form
UNII HP4L6MXF10
EPA CompTox DTXSID90149038

Structure

InChI Key MGGBYMDAPCCKCT-UHFFFAOYSA-N
Smiles COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChI
InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H40N8O3S
Molecular Weight 580.76
AlogP 3.77
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 115.82
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
ALK tyrosine kinase receptor inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 17 - - -

Target Conservation

Protein: ALK tyrosine kinase receptor
Description: ALK tyrosine kinase receptor
Organism : Homo sapiens
Q9UM73 ENSG00000171094

Cross References

Resources Reference
ChEBI 167650
ChEMBL CHEMBL3545360
DrugBank DB12729
FDA SRS HP4L6MXF10
Guide to Pharmacology 7740
PDB F6O
PubChem 25134326
SureChEMBL SCHEMBL2827739
ZINC ZINC000068120928
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