DBR

ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE

Created: 2003-11-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count0
Bond Count75
Aromatic Bond Count11
2D diagram of DBR
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Chemical Component Summary

NameADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE
Systematic Name (OpenEye OEToolkits)N-[4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]butyl]adamantane-1-carboxamide
FormulaC27 H37 N3 O3 S
Molecular Weight483.666
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCNC(=O)C35CC4CC(CC(C3)C4)C5
SMILESCACTVS3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
SMILESOpenEye OEToolkits1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4
Canonical SMILESCACTVS3.341 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
Canonical SMILESOpenEye OEToolkits1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4
InChIInChI1.03 InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-
InChIKeyInChI1.03 RCSLIFYNVZXHOC-PHWDIDRRSA-N

Drug Info: DrugBank

DrugBank IDDB04032 
NameAdamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide
Groups experimental
SynonymsAdamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide

Drug Targets

NameTarget SequencePharmacological ActionActions
Camphor 5-monooxygenaseMTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESN...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