ISPINESIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: BKT5F9C2NI

Structure
InChI Key QJZRFPJCWMNVAV-HHHXNRCGSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Kinesin-like protein 1 inhibitor PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 24300 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 4100 - - -
Enzyme Hydrolase
- - - - 4
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 4810 - - -
Other cytosolic protein
- 5-47 - 2-3 100
Unclassified protein
- - - - 7

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colonic Neoplasms 2 D003110 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Carcinoma, Renal Cell 2 D002292 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Rectal Neoplasms 2 D012004 ClinicalTrials
Liver Neoplasms 2 D008113 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 336113-53-2
ChEBI 94692
ChEMBL CHEMBL228814
DrugBank DB06188
EPA CompTox DTXSID20187307
FDA SRS BKT5F9C2NI
PDB G7X
PubChem 6851740
SureChEMBL SCHEMBL3582165
ZINC ZINC000011680799
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