General Information of the Compound
Compound ID
CP0106900
Compound Name
2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide
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Synonyms
2-(4-((4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)-n-methylacetamide
2-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamide
4-(3-chloro-2-fluoroanilino)-7-methoxy-6-((1-(n-methylcarbamoylmethyl)piperidin-4-yl)oxy)quinazoline
848942-61-0
AZD-8931
AZD8931
AZD8931 (Sapitinib)
CHEMBL2408045
Sapitinib
Sapitinib [INN]
Sapitinib(AZD8931)
UNII-3499328002
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Structure
Formula
C23H25ClFN5O3
Molecular Weight
473.936
Canonical SMILES
CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
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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)
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InChIKey
DFJSJLGUIXFDJP-UHFFFAOYSA-N
CAS
848942-61-0
Physicochemical Property
logP
3.7637
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
88.61
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11488320
SID: 16590003
ChEMBL ID
CHEMBL2408045
DrugBank ID
DB12183
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000220 KB Homo sapiens (Human)  1
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 3 nM
   TI
   LI
   LO
   TS
CL000919 MCF-7 cl.24 Homo sapiens (Human)  1
1
IC50 = 60 nM
   TI
   LI
   LO
   TS
Protein ID: PT01068, Receptor tyrosine-protein kinase erbB-3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( AZD8931 )
Drug Name AZD8931
Company AstraZeneca
Indication
Breast cancer
Phase 2
Target(s)
Erbb2 tyrosine kinase receptor (HER2)
Inhibitor