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

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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

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	MCFSFIMPPAMADILDIWAVDSQIASDGSIPVDFLLPTGIYIQLEVPREA...	unknown	modulator

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