7XE

4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one

Created:	2021-08-23
Last modified:	2022-08-24

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1 entries where 7XE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	6

2D diagram of 7XE

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Chemical Component Summary
Name	4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
Systematic Name (OpenEye OEToolkits)	4-chloranyl-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyridazin-3-one
Formula	C₁₄ H₁₅ Cl N₄ O
Molecular Weight	290.748
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1N=CC(Nc2cc3CCNCc3cc2)=C(Cl)C1=O
SMILES	CACTVS	3.385	CN1N=CC(=C(Cl)C1=O)Nc2ccc3CNCCc3c2
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc3c(c2)CCNC3)Cl
Canonical SMILES	CACTVS	3.385	CN1N=CC(=C(Cl)C1=O)Nc2ccc3CNCCc3c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc3c(c2)CCNC3)Cl
InChI	InChI	1.03	InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-10-7-16-5-4-9(10)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3
InChIKey	InChI	1.03	QFMNJCUEVHZUMC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4850516
PubChem	164613895
ChEMBL	CHEMBL4850516

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.