SIMUROSERTIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: LST350G3XU

Structure
InChI Key XGVXKJKTISMIOW-ZDUSSCGKSA-N
Smile Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1
InChI
InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N5OS
Molecular Weight 341.44
AlogP 2.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 77.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cell division cycle 7-related protein kinase inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- 430 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 6300 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CDC7 family
- 0-43 0 - -
Enzyme Kinase Protein kinase regulatory subunit
- 0-43 - - -
Other cytosolic protein
- 6300 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL4297644
DrugBank DB16330
FDA SRS LST350G3XU
Guide to Pharmacology 10317
PDB O1V
PubChem 135564531
SureChEMBL SCHEMBL12459022
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