MWV

(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate

Created: 2019-04-23
Last modified:  2019-09-11

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count2
Bond Count77
Aromatic Bond Count16
2D diagram of MWV
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate
Systematic Name (OpenEye OEToolkits)[(1~{S},2~{S})-2-[2-[3-(1~{H}-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoranyl-1-propan-2-yl-3,4-dihydro-1~{H}-naphthalen-2-yl] 2-methoxyethanoate
FormulaC29 H38 F N3 O3
Molecular Weight495.629
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01COCC(OC1(C(c2c(CC1)cc(cc2)F)C(C)C)CCN(C)CCCc4nc3c(cccc3)n4)=O
SMILESCACTVS3.385COCC(=O)O[C]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[CH]1C(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)C1c2ccc(cc2CCC1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F
Canonical SMILESCACTVS3.385 COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F
InChIInChI1.03 InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
InChIKeyInChI1.03 HBNPJJILLOYFJU-VMPREFPWSA-N

Drug Info: DrugBank

DrugBank IDDB01388 
NameMibefradil
Groups
  • investigational
  • withdrawn
DescriptionMibefradil was withdrawn from the market in 1998 because of potentially harmful interactions with other drugs.
Synonyms
  • Mibefradil Dihydrochloride
  • Mibefradil
IndicationFor the treatment of angina and high blood pressure.
Categories
  • Agents causing hyperkalemia
  • Antiarrhythmic agents
  • Antihypertensive Agents
  • Benzimidazoles
  • Bradycardia-Causing Agents
ATC-CodeC08CX01
CAS number116644-53-2

Drug Targets

NameTarget SequencePharmacological ActionActions
Voltage-dependent T-type calcium channel subunit alpha-1GMDEEEDGAGAEESGQPRSFMRLNDLSGAGGRPGPGSAEKDPGSADSEAEG...unknowninhibitor
Voltage-dependent T-type calcium channel subunit alpha-1HMTEGARAADEVRVPLGAPPPGPAALVGASPESPGAPGREAERGSELGVSP...unknowninhibitor
Voltage-dependent L-type calcium channel subunit alpha-1CMVNENTRMYIPEENHQGSNYGSPRPAHANMNANAAAGLAPEHIPTPGAAL...unknowninhibitor
Voltage-dependent L-type calcium channel subunit alpha-1DMMMMMMMKKMQHQRQQQADHANEANYARGTRLPLSGEGPTSQPNSSKQTV...unknowninhibitor
Voltage-dependent L-type calcium channel subunit alpha-1FMSESEGGKDTTPEPSPANGAGPGPEWGLCPGPPAVEGESSGASGLGTPKR...unknowninhibitor
View More
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
Pharos CHEMBL45816
PubChem 60663
ChEMBL CHEMBL45816
ChEBI CHEBI:6920