Basic Information
| NavDB ID | NA5812 | |
|---|---|---|
| PubChem CID | 155533815 | |
| ChEMBL ID | CHEMBL4469517 | |
| IUPAC Name | (4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(1R,7S,10S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,61S,64S)-10,19-bis(4-aminobutyl)-16-(2-amino-2-oxoethyl)-7,33,45,61-tetrakis(3-carbamimidamidopropyl)-51-carbamoyl-36-(carboxymethyl)-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-64-(1H-indol-3-ylmethyl)-22,48-dimethyl-3,6,9,12,15,18,21,24,31,34,37,40,43,46,49,56,59,62,65-nonadecaoxo-27,28,53,54-tetrathia-2,5,8,11,14,17,20,23,32,35,38,41,44,47,50,57,60,63,66-nonadecazabicyclo[28.25.11]hexahexacontan-25-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid | |
| Molecular Formula | C106H174N46O30S4 |
|
| Molecular Weight | 2701.1 | |
| IC50/EC50* (nM) | 260 | |
| Target | Nav1.3 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN3A_HUMAN | |
| UniProt ID | Q9NY46 | |
| SMILES | CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | |
| Category | Toxins and derivatives | |
| InChI | InChI=1S/C106H174N46O30S4/c1-50(2)81(110)101(182)132-43-77(157)138-64(25-26-79(159)160)94(175)142-63(24-15-33-127-106(120)121)93(174)151-72-47-185-186-48-73-100(181)144-62(23-14-32-126-105(118)119)92(173)148-68(37-80(161)162)97(178)146-66(35-54-39-122-49-133-54)96(177)149-69(44-153)98(179)143-61(22-13-31-125-104(116)117)88(169)134-52(4)84(165)150-70(82(111)163)45-183-184-46-71(87(168)131-41-76(156)137-59(21-12-30-124-103(114)115)90(171)145-65(95(176)152-73)34-53-38-128-56-17-6-5-16-55(53)56)139-78(158)42-129-85(166)57(20-11-29-123-102(112)113)141-89(170)58(18-7-9-27-107)136-75(155)40-130-86(167)67(36-74(109)154)147-91(172)60(19-8-10-28-108)140-83(164)51(3)135-99(72)180/h5-6,16-17,38-39,49-52,57-73,81,128,153H,7-15,18-37,40-48,107-108,110H2,1-4H3,(H2,109,154)(H2,111,163)(H,122,133)(H,129,166)(H,130,167)(H,131,168)(H,132,182)(H,134,169)(H,135,180)(H,136,155)(H,137,156)(H,138,157)(H,139,158)(H,140,164)(H,141,170)(H,142,175)(H,143,179)(H,144,181)(H,145,171)(H,146,178)(H,147,172)(H,148,173)(H,149,177)(H,150,165)(H,151,174)(H,152,176)(H,159,160)(H,161,162)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t51-,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-/m0/s1 | |
| InChI Key | ZHYBFFPVGAVGHT-MROCVUNXSA-N | |
| Article DOI | 10.1021/acs.jmedchem.9b01409 | |
| PMID | 31986036 | |
| Authors | Xu, P; Kaas, Q; Wu, Y; Zhu, X; Li, X; Harvey, PJ; Zhangsun, D; Craik, DJ; Luo, S | |
| Institution | Hainan University | |
Calculated Properties
| Heavy Atom Count | 186 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 41 | Computed by RDKit |
| Hydrogen Bond Donor Count | 48 | Computed by RDKit |
| Rotatable Bond Count | 50 | Computed by RDKit |
| logP | -9.48 | Computed by ADMETlab3.0 |
| logS | -4.26 | Computed by ADMETlab3.0 |
| logD | -6.87 | Computed by ADMETlab3.0 |
| pKa_acidic | -3.49 | Computed by ADMETlab3.0 |
| pKa_basic | 2.93 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | -34.99 | Computed by ADMETlab3.0 |
| T1/2 | 8.86 | Computed by ADMETlab3.0 |