3-(2-amino-5-carbamimidamidopentanamido)-3-{[16,31,37,40-tetrakis(4-aminobutyl)-4,25-bis(3-carbamimidamidopropyl)-7,22-bis(2-carbamoylethyl)-65-[(1-carbamoylethyl)carbamoyl]-28-(carboxymethyl)-12,45,51-trihydroxy-55-(1-hydroxyethyl)-3,6,9,15,18,21,24,27,30,33,36,39,42,48,54,57,63,71-octadecaoxo-60,61,67,68,74,75-hexathia-2,5,8,14,17,20,23,26,29,32,35,38,41,47,53,56,64,70-octadecaazahexacyclo[32.28.7.7¹?,??.0¹?,¹?.0?³,??.0??,?³]hexaheptacontan-72-yl]carbamoyl}propanoic acid
AlkaPlorer ID: AK428043
Synonym: None
IUPAC Name: (3S)-3-[[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino]-4-hydroxy-4-[[(1R,4S,7S,10S,12R,16S,19R,22S,25S,28S,31S,34R,37S,40S,43S,45R,49S,51R,55S,58R,65R,72R)-16,31,37,40-tetrakis(4-aminobutyl)-4,25-bis(3-carbamimidamidopropyl)-28-(carboxymethyl)-3,6,9,12,18,21,24,27,30,33,36,39,42,45,51,57,63,71-octadecahydroxy-55-[(1R)-1-hydroxyethyl]-65-[C-hydroxy-N-[(2S)-1-hydroxy-1-iminopropan-2-yl]carbonimidoyl]-7,22-bis(3-hydroxy-3-iminopropyl)-15,48,54-trioxo-60,61,67,68,74,75-hexathia-2,5,8,14,17,20,23,26,29,32,35,38,41,47,53,56,64,70-octadecazahexacyclo[32.28.7.719,58.010,14.043,47.049,53]hexaheptaconta-2,5,8,17,20,23,26,29,32,35,38,41,56,63,70-pentadecaen-72-yl]imino]butanoic acid
Structure
SMILES: C[C@H](N=C(O)[C@@H]1CSSC[C@@H]2N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCCN)N=C(O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)N=C(O)[C@@H]3CSSC[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CCCCN)N=C(O)[C@H](CSSC[C@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@@H](N)CCCNC(=N)N)C(O)=N3)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN)N=C2O)C(O)=N1)C(=N)O
InChI: InChI=1S/C100H170N38O32S6/c1-46(76(108)149)118-87(160)62-40-171-172-41-63-88(161)122-52(15-3-7-25-101)80(153)128-61(36-74(147)148)85(158)121-55(19-12-30-116-99(111)112)79(152)123-57(21-23-71(106)143)84(157)131-64-42-173-175-44-66(132-86(159)60(35-73(145)146)127-77(150)51(105)14-11-29-115-98(109)110)91(164)134-67(92(165)135-75(47(2)139)97(170)138-39-50(142)34-70(138)96(169)137-38-49(141)33-69(137)94(167)124-54(17-5-9-27-103)78(151)119-53(81(154)129-63)16-4-8-26-102)45-176-174-43-65(90(163)133-62)130-82(155)56(20-13-31-117-100(113)114)120-83(156)58(22-24-72(107)144)125-93(166)68-32-48(140)37-136(68)95(168)59(126-89(64)162)18-6-10-28-104/h46-70,75,139-142H,3-45,101-105H2,1-2H3,(H2,106,143)(H2,107,144)(H2,108,149)(H,118,160)(H,119,151)(H,120,156)(H,121,158)(H,122,161)(H,123,152)(H,124,167)(H,125,166)(H,126,162)(H,127,150)(H,128,153)(H,129,154)(H,130,155)(H,131,157)(H,132,159)(H,133,163)(H,134,164)(H,135,165)(H,145,146)(H,147,148)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t46-,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-/m0/s1
InChIKey: JXBJHMUQZOSJPJ-HTVVLJMASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Conus geographus | Conus | Conidae | Neogastropoda | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 2609.095999999998
TPSA？: 1251.11
MolLogP？: 1.0580200000000175
Number of H-Donors: 44
Number of H-Acceptors: 44
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Rattus norvegicus | Sodium channel protein type IV alpha subunit | IC50 | 69.0 | nM | 10.1021/acs.jmedchem.9b01409 |