H8H

N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE

Created:	2006-06-14
Last modified:	2021-03-01

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5 entries where H8H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	0
Bond Count	75
Aromatic Bond Count	17

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Chemical Component Summary
Name	N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE
Synonyms	SARACATINIB
Systematic Name (OpenEye OEToolkits)	N-(5-chloranyl-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
Formula	C₂₇ H₃₂ Cl N₅ O₅
Molecular Weight	542.026
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2ccc1OCOc1c2Nc6ncnc5c6c(OC3CCOCC3)cc(OCCN4CCN(C)CC4)c5
SMILES	CACTVS	3.385	CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c(ccc6c5OCO6)Cl
Canonical SMILES	CACTVS	3.385	CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c(ccc6c5OCO6)Cl
InChI	InChI	1.03	InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
InChIKey	InChI	1.03	OUKYUETWWIPKQR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB11805
Name	Saracatinib
Groups	investigational
Description	Saracatinib has been investigated for the treatment of Cancer, Osteosarcoma, Ovarian Cancer, Fallopian Tube Cancer, and Primary Peritoneal Cancer.
Synonyms	Saracatinib
Categories	Antineoplastic Agents Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inhibitors Dioxoles Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Tyrosine Kinase Inhibitors
CAS number	379231-04-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682