A82

2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid

Created:	2014-06-30
Last modified:	2014-10-22

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2 entries where A82 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	6

2D diagram of A82

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Chemical Component Summary
Name	2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
Formula	C₂₂ H₂₄ N₄ O₄
Molecular Weight	408.45
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1NC(C=4C3=NC(N2CCOCC2)=CC(=O)N3C=C(C=4)C)C
SMILES	CACTVS	3.385	C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
SMILES	OpenEye OEToolkits	1.7.6	CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)Nc3ccccc3C(=O)O)N4CCOCC4
Canonical SMILES	CACTVS	3.385	C[C@@H](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)Nc3ccccc3C(=O)O)N4CCOCC4
InChI	InChI	1.03	InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1
InChIKey	InChI	1.03	IRTDIKMSKMREGO-OAHLLOKOSA-N

Drug Info: DrugBank

DrugBank ID	DB14980
Name	AZD-6482
Groups	investigational
Description	AZD-6482 is under investigation in clinical trial NCT00688714 (Study to Investigate Safety and Tolerability of a Single Dose of AZD6482).
Synonyms	AZD-6482
Categories	Acids, Carbocyclic Aminobenzoates Benzene Derivatives Benzoates Class Ia Phosphatidylinositol 3-Kinase, antagonists & inhibitors Pyrimidines
CAS number	1173900-33-8

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2165191
PubChem	44137675
ChEMBL	CHEMBL2165191
ChEBI	CHEBI:91359

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.