D91

5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE

Created:	2004-12-02
Last modified:	2020-06-05

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1 entries where D91 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	2
Bond Count	68
Aromatic Bond Count	23

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Chemical Component Summary
Name	5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE
Synonyms	4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
Systematic Name (OpenEye OEToolkits)	[(2R,4S)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-methylpropyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone
Formula	C₂₆ H₂₇ Cl N₆ O₃ S
Molecular Weight	539.049
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c2cc1cc(Cl)ccc1n2)N5CCN(C(=O)c4ncc(c3ccncc3)cn4)C(CC(C)C)C5
SMILES	CACTVS	3.341	CC(C)C[CH]1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CC1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl
Canonical SMILES	CACTVS	3.341	CC(C)C[C@@H]1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)C[C@@H]1C[N@](CCN1C(=O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl
InChI	InChI	1.03	InChI=1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3/t22-/m1/s1
InChIKey	InChI	1.03	JUUFKVAFKAKWRV-JOCHJYFZSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB04673
Name	4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
Groups	experimental
Synonyms	4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Coagulation factor X	MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKK...	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