SX7

2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

Created:	2008-06-25
Last modified:	2020-06-05

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3 entries where SX7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	23

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Chemical Component Summary
Name	2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
Synonyms	2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
Systematic Name (OpenEye OEToolkits)	2-amino-5-[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[3,2-e]pyridin-5-yl]-N,N-dimethyl-benzamide
Formula	C₂₁ H₂₂ N₆ O
Molecular Weight	374.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N
SMILES	CACTVS	3.341	CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N
Canonical SMILES	CACTVS	3.341	CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N
InChI	InChI	1.03	InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)
InChIKey	InChI	1.03	INAGORZAOFUKOZ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08583
Name	2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
Groups	experimental
Synonyms	2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein kinase ABL1	MLEICLKLVGCKSKKGLSSSSSCYLEEALQRPVASDFEPQGLSEAARWNS...	unknown

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