NavDB: Sodium Channels Database

Basic Information

NavDB ID	NA6201	xlsx SDF
PubChem CID	166629869
ChEMBL ID	CHEMBL5083412
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-benzyl-62-[(2S)-butan-2-yl]-4,51,68-tris[(1R)-1-hydroxyethyl]-10,74-bis(hydroxymethyl)-36-(1H-indol-3-ylmethyl)-65-methyl-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-77-propan-2-yl-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	C₁₃₃H₂₀₆N₄₀O₄₄S₆
Molecular Weight	3261.749
IC₅₀/EC₅₀* (nM)	1150*
Target	Nav1.4
Binding Site	unknown
Organism	Human
UniProt Name	SCN4A_RAT
UniProt ID	P15390
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](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)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/C133H206N40O44S6/c1-11-61(6)103-128(211)147-62(7)107(190)169-104(63(8)176)126(209)146-48-100(188)149-83(51-174)119(202)167-102(60(4)5)127(210)166-90-58-223-218-53-85-109(192)145-46-99(187)148-78(37-67-45-143-71-26-16-15-25-70(67)71)114(197)158-79(40-94(139)182)116(199)156-77(36-66-23-13-12-14-24-66)113(196)153-73(28-18-21-33-135)111(194)164-88(121(204)161-82(43-97(142)185)131(214)173-50-69(180)39-92(173)132(215)172-49-68(179)38-91(172)125(208)159-81(42-96(141)184)115(198)155-75(133(216)217)30-31-93(138)181)56-221-219-54-86(151-101(189)47-144-108(191)72(27-17-20-32-134)152-118(201)84(52-175)162-112(195)76(35-59(2)3)160-130(213)106(65(10)178)171-124(90)207)120(203)165-89(57-222-220-55-87(122(205)168-103)150-98(186)44-137)123(206)170-105(64(9)177)129(212)154-74(29-19-22-34-136)110(193)157-80(41-95(140)183)117(200)163-85/h12-16,23-26,45,59-65,68-69,72-92,102-106,143,174-180H,11,17-22,27-44,46-58,134-137H2,1-10H3,(H2,138,181)(H2,139,182)(H2,140,183)(H2,141,184)(H2,142,185)(H,144,191)(H,145,192)(H,146,209)(H,147,211)(H,148,187)(H,149,188)(H,150,186)(H,151,189)(H,152,201)(H,153,196)(H,154,212)(H,155,198)(H,156,199)(H,157,193)(H,158,197)(H,159,208)(H,160,213)(H,161,204)(H,162,195)(H,163,200)(H,164,194)(H,165,203)(H,166,210)(H,167,202)(H,168,205)(H,169,190)(H,170,206)(H,171,207)(H,216,217)/t61-,62-,63+,64+,65+,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,102-,103-,104-,105-,106-/m0/s1
InChI Key	KFCMKFQXUXVKHR-ZSALEZMSSA-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	223	Computed by RDKit
Ring Count	8	Computed by RDKit
Hydrogen Bond Acceptor Count	53	Computed by RDKit
Hydrogen Bond Donor Count	46	Computed by RDKit
Rotatable Bond Count	48	Computed by RDKit
logP	-3.66	Computed by ADMETlab3.0
logS	-3.49	Computed by ADMETlab3.0
logD	-2.24	Computed by ADMETlab3.0
pKa_acidic	6.45	Computed by ADMETlab3.0
pKa_basic	4.73	Computed by ADMETlab3.0
Blood-Brain Barrier (BBB)	0.00	Computed by ADMETlab3.0
Plasma Protein Binding (PPB)	-49.60	Computed by ADMETlab3.0
T_1/2	8.16	Computed by ADMETlab3.0