CJD

5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

Created:	2017-09-26
Last modified:	2017-12-27

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1 entries where CJD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	6

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Chemical Component Summary
Name	5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	5,8-bis(chloranyl)-2-[(4-methoxy-6-methyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-7-[(~{R})-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
Formula	C₂₂ H₂₄ Cl₂ N₂ O₅
Molecular Weight	467.342
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)OC)Cl)C(C4COC4)OC)Cl
SMILES	CACTVS	3.385	CO[CH](C1COC1)c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl
SMILES	OpenEye OEToolkits	2.0.6	CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)C(C4COC4)OC)Cl)OC
Canonical SMILES	CACTVS	3.385	CO[C@H](C1COC1)c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)[C@@H](C4COC4)OC)Cl)OC
InChI	InChI	1.03	InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1
InChIKey	InChI	1.03	RXCVUHMIWHRLDF-HXUWFJFHSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB14799
Name	PF-06821497
Groups	investigational
Description	PF-06821497 is under investigation in clinical trial NCT03460977 (PF-06821497 Treatment Of Relapsed/Refractory SCLC, Castration Resistant Prostate Cancer, and Follicular Lymphoma).
Synonyms	PF-06821497
CAS number	1844849-10-0

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Histone-lysine N-methyltransferase EZH2	MGQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKIL...	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