NavDB: Sodium Channels Database

Basic Information

NavDB ID	NA6222	xlsx SDF
PubChem CID	166625913
ChEMBL ID	CHEMBL5077579
IUPAC Name	(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,4S)-1-[(2S,4S)-1-[(2S)-4-amino-2-[[(1R,4S,7S,10S,13S,19R,24R,27S,30S,33S,36S,42R,45S,48S,51S,54R,59R,62S,65S,68S,74S,77S)-59-[(2-aminoacetyl)amino]-13,27,48-tris(4-aminobutyl)-33,45-bis(2-amino-2-oxoethyl)-30,77-dibenzyl-62-[(2S)-butan-2-yl]-4,51,68-tris[(1R)-1-hydroxyethyl]-10,65,74-tris(hydroxymethyl)-36-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-2,5,8,11,14,17,26,29,32,35,38,41,44,47,50,53,60,63,66,69,72,75,78,85-tetracosaoxo-21,22,56,57,81,82-hexathia-3,6,9,12,15,18,25,28,31,34,37,40,43,46,49,52,61,64,67,70,73,76,79,84-tetracosazatricyclo[40.37.4.219,54]pentaoctacontane-24-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular Formula	C₁₃₇H₂₀₆N₄₀O₄₅S₆
Molecular Weight	3325.792
IC₅₀/EC₅₀* (nM)	134*
Target	Nav1.2
Binding Site	unknown
Organism	Human
UniProt Name	SCN2A_RAT
UniProt ID	P04775
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
Category	Toxins and derivatives
InChI	InChI=1S/C137H206N40O45S6/c1-8-64(4)107-132(216)167-89(56-180)124(208)173-108(65(5)181)131(215)150-51-105(193)152-87(54-178)122(206)160-81(39-69-25-13-10-14-26-69)117(201)170-94-61-227-223-57-90-112(196)149-49-104(192)151-82(40-70-48-147-74-28-16-15-27-73(70)74)118(202)162-83(43-99(143)187)120(204)159-80(38-68-23-11-9-12-24-68)116(200)156-76(30-18-21-35-139)114(198)169-93(126(210)165-86(46-102(146)190)135(219)177-53-72(185)42-97(177)136(220)176-52-71(184)41-96(176)130(214)163-85(45-101(145)189)119(203)158-78(137(221)222)32-33-98(142)186)60-226-224-58-91(154-106(194)50-148-111(195)75(29-17-20-34-138)155-123(207)88(55-179)166-115(199)79(37-63(2)3)164-134(218)110(67(7)183)175-128(94)212)125(209)171-95(62-228-225-59-92(127(211)172-107)153-103(191)47-141)129(213)174-109(66(6)182)133(217)157-77(31-19-22-36-140)113(197)161-84(44-100(144)188)121(205)168-90/h9-16,23-28,48,63-67,71-72,75-97,107-110,147,178-185H,8,17-22,29-47,49-62,138-141H2,1-7H3,(H2,142,186)(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,190)(H,148,195)(H,149,196)(H,150,215)(H,151,192)(H,152,193)(H,153,191)(H,154,194)(H,155,207)(H,156,200)(H,157,217)(H,158,203)(H,159,204)(H,160,206)(H,161,197)(H,162,202)(H,163,214)(H,164,218)(H,165,210)(H,166,199)(H,167,216)(H,168,205)(H,169,198)(H,170,201)(H,171,209)(H,172,211)(H,173,208)(H,174,213)(H,175,212)(H,221,222)/t64-,65+,66+,67+,71-,72-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-,109-,110-/m0/s1
InChI Key	IOVQSRHHCJTBSI-STUJECSISA-N
Article DOI	10.1021/acs.jnatprod.1c00104
PMID	34445875
Authors	Jacobsson, E; Peigneur, S; Andersson, HS; Laborde, Q; Strand, M; Tytgat, J; GÃ¶ransson, U
Institution	Uppsala University

Calculated Properties

Heavy Atom Count	228	Computed by RDKit
Ring Count	9	Computed by RDKit
Hydrogen Bond Acceptor Count	54	Computed by RDKit
Hydrogen Bond Donor Count	47	Computed by RDKit
Rotatable Bond Count	50	Computed by RDKit
logP	-3.22	Computed by ADMETlab3.0
logS	-3.81	Computed by ADMETlab3.0
logD	-1.84	Computed by ADMETlab3.0
pKa_acidic	6.37	Computed by ADMETlab3.0
pKa_basic	5.25	Computed by ADMETlab3.0
Blood-Brain Barrier (BBB)	0.00	Computed by ADMETlab3.0
Plasma Protein Binding (PPB)	-40.91	Computed by ADMETlab3.0
T_1/2	8.55	Computed by ADMETlab3.0