SAPITINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 3499328002

Structure
InChI Key DFJSJLGUIXFDJP-UHFFFAOYSA-N
Smile CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChI
InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25ClFN5O3
Molecular Weight 473.94
AlogP 3.76
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 88.61
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Epidermal growth factor receptor erbB1 inhibitor PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 3-60 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 2 D009369 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 132986
ChEMBL CHEMBL2408045
DrugBank DB12183
EPA CompTox DTXSID50233942
FDA SRS 3499328002
Guide to Pharmacology 7717
PubChem 11488320
SureChEMBL SCHEMBL202358
ZINC ZINC000034587071
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