Details of the Drug

General Information of Drug (ID: DM4BQFW)

Drug Name
omega-conotoxin GVIA
Synonyms
UNII-CA669FO97Q; CA669FO97Q; omega-Cgtx; omega Cgtx; omega-Cgtx gvia; Conus geographus toxin; omega-Ctx; omega Conus geographus toxin; toxin, omega-Conus geographus; omega-Conopeptide gvia; Snx 124; omega-Conotoxin G VIA (reduced); 92078-76-7; GTPL2535; LS-187069
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 3037.4
Logarithm of the Partition Coefficient (xlogp) -15.8
Rotatable Bond Count (rotbonds) 39
Hydrogen Bond Donor Count (hbonddonor) 49
Hydrogen Bond Acceptor Count (hbondacc) 54
Chemical Identifiers
Formula
C120H182N38O43S6
IUPAC Name
(1R,4S,8R,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,47R,51S,54R,57S,60S,63R,68R,71S,74S,78R,80S,86S,89S)-68-amino-36,71-bis(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-22,51-bis(2-amino-2-oxoethyl)-33,60-bis(3-carbamimidamidopropyl)-8,47,78-trihydroxy-13,39-bis[(1R)-1-hydroxyethyl]-4,16,57,74,86,89-hexakis(hydroxymethyl)-19,42-bis[(4-hydroxyphenyl)methyl]-2,5,11,14,17,20,23,32,35,38,41,44,50,53,56,59,62,69,72,75,81,84,87,90,97-pentacosaoxo-27,28,65,66,93,94-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,49,52,55,58,61,70,73,76,82,85,88,91,96-pentacosazahexacyclo[52.37.4.225,63.06,10.045,49.076,80]heptanonacontane-30-carboxamide
Canonical SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N1)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)[C@@H](C)O)CCCCN)CCCNC(=N)N)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C=C9)O)CO)O
InChI
InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(168)22-16-56)99(182)141-72(35-88(124)173)100(183)150-84)51-206-205-50-82(151-104(187)75(42-160)144-96(179)67(137-106(80)189)11-7-27-131-119(127)128)108(191)143-73(36-89(125)174)116(199)157-39-62(171)33-86(157)112(195)142-71(101(184)154-91)31-57-17-23-60(169)24-18-57/h13-24,53-54,61-87,91-92,159-172H,3-12,25-52,121-123H2,1-2H3,(H2,124,173)(H2,125,174)(H2,126,176)(H,133,194)(H,134,175)(H,135,177)(H,136,178)(H,137,189)(H,138,197)(H,139,190)(H,140,186)(H,141,182)(H,142,195)(H,143,191)(H,144,179)(H,145,185)(H,146,198)(H,147,180)(H,148,192)(H,149,181)(H,150,183)(H,151,187)(H,152,188)(H,153,193)(H,154,184)(H,155,196)(H4,127,128,131)(H4,129,130,132)/t53-,54-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,91+,92+/m1/s1
InChIKey
FDQZTPPHJRQRQQ-NZPQQUJLSA-N
Cross-matching ID
PubChem CID
16133838
ChEBI ID
CHEBI:90630
CAS Number
106375-28-4
TTD ID
D09LRA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha Cav2.1 (CACNA1A) TTX4QDJ CAC1A_HUMAN Blocker (channel blocker) [2]
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) TT4FDG6 CAC1B_HUMAN Blocker (channel blocker) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) DTT CACNA1B 9.07E-01 7.11E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2535).
2 Novel omega-conotoxins from Conus catus discriminate among neuronal calcium channel subtypes. J Biol Chem. 2000 Nov 10;275(45):35335-44.