ISPINESIB

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Synonyms
Status
Molecule Category Free-form
UNII BKT5F9C2NI
EPA CompTox DTXSID20187307

Structure

InChI Key QJZRFPJCWMNVAV-HHHXNRCGSA-N
Smiles Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChI
InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H33ClN4O2
Molecular Weight 517.07
AlogP 5.59
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 81.22
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Kinesin-like protein 1 inhibitor INHIBITOR PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 4.3
Other cytosolic protein
- 5-47 - 2.3-2.5 4.2-99.6
Unclassified protein
- - - - 7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.1-47 - 2.3-2.5 -
Schistosoma mansoni
- 900 - - -

Related Entries

Cross References

Resources Reference
ChEBI 94692
ChEMBL CHEMBL228814
DrugBank DB06188
FDA SRS BKT5F9C2NI
PDB G7X
PubChem 6851740
SureChEMBL SCHEMBL3582165
ZINC ZINC000011680799
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