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

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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

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Fibroblast growth factor receptor 1	MWSWKCLLFWAVLVTATLCTARPSPTLPEQAQPWGAPVEVESFLVHPGDL...	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