CCK

[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

Created: 2008-08-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count51
Aromatic Bond Count23
2D diagram of CCK
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Chemical Component Summary

Name[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
Systematic Name (OpenEye OEToolkits)2-[1-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]ethanoic acid
FormulaC20 H20 N6 O2
Molecular Weight376.412
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
SMILESCACTVS3.341CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1
SMILESOpenEye OEToolkits1.5.0CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O
Canonical SMILESCACTVS3.341 CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O
InChIInChI1.03 InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
InChIKeyInChI1.03 BBYRUZKRFAIQSR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB07546 
Name[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
Groups experimental
Synonyms[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

Drug Targets

NameTarget SequencePharmacological ActionActions
Casein kinase II subunit alpha'MPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGK...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

Related Resource References

Resource NameReference
PubChem 16224058
ChEMBL CHEMBL1231683