B6J

3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol

Created:	2017-08-02
Last modified:	2018-05-09

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	23

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Chemical Component Summary
Name	3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
Systematic Name (OpenEye OEToolkits)	3-[2,4-bis(azanyl)-7-(3-hydroxyphenyl)pteridin-6-yl]phenol
Formula	C₁₈ H₁₄ N₆ O₂
Molecular Weight	346.343
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cccc1c4c(c2cccc(O)c2)nc3c(c(nc(n3)N)N)n4)O
SMILES	CACTVS	3.385	Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N)N)c4cccc(c4)O
Canonical SMILES	CACTVS	3.385	Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N)N)c4cccc(c4)O
InChI	InChI	1.03	InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
InChIKey	InChI	1.03	UJIAQDJKSXQLIT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB05552
Name	TG100-115
Groups	investigational
Description	An NSAID that inhibits PI-3K gamma and delta.
Synonyms	3-(2,4-Diamino-6-(3-hydroxyphenyl)pteridin-7-yl)phenol 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine TG100-115
Indication	Investigated for use/treatment in angioedema and myocardial infarction.
Categories	Benzene Derivatives Heterocyclic Compounds, Fused-Ring Phosphatidylinositol 3-Kinases, antagonists & inhibitors
CAS number	677297-51-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLW...	unknown	inhibitor
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRK...	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