66T

N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide

Created:	2014-09-11
Last modified:	2014-11-19

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4 entries where 66T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	2
Bond Count	70
Aromatic Bond Count	17

2D diagram of 66T

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Chemical Component Summary
Name	N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
Systematic Name (OpenEye OEToolkits)	N-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide
Formula	C₂₆ H₃₃ N₅ O₃
Molecular Weight	463.572
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2ccc(N1CC(NC(C)C1)C)cc2)Nc3cc(nn3)CCc4cc(OC)cc(OC)c4
SMILES	CACTVS	3.385	COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[CH](C)N[CH](C)C4)cc(OC)c1
SMILES	OpenEye OEToolkits	1.7.6	CC1CN(CC(N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]3)CCc4cc(cc(c4)OC)OC
Canonical SMILES	CACTVS	3.385	COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[C@@H](C)N[C@@H](C)C4)cc(OC)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H]1CN(C[C@@H](N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]3)CCc4cc(cc(c4)OC)OC
InChI	InChI	1.03	InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
InChIKey	InChI	1.03	VRQMAABPASPXMW-HDICACEKSA-N

Drug Info: DrugBank

DrugBank ID	DB12247
Name	AZD-4547
Groups	investigational
Description	AZD4547 has been used in trials studying the treatment of Cancer, LYMPHOMA, Gastric Cancer, Adenocarcinoma, and Solid Neoplasm, among others.
Synonyms	AZD-4547
CAS number	1035270-39-3

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3348846
PubChem	51039095
ChEMBL	CHEMBL3348846
ChEBI	CHEBI:63453

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.