NavDB: Sodium Channels Database

Basic Information

NavDB ID	NA6227	xlsx SDF
PubChem CID	166631600
ChEMBL ID	CHEMBL5084333
IUPAC Name	(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,4S)-1-[(2R)-6-amino-2-[[(2S)-4-amino-2-[[(1R,4S,7S,10S,13R,18R,21S,27S,30S,36S,39S,42R,45S,48S,51S,54S,60R,65R,68S,71S,74S,77S)-18-[(2-aminoacetyl)amino]-7-(4-aminobutyl)-4,54,74-tris(2-amino-2-oxoethyl)-71-benzyl-21-[(2S)-butan-2-yl]-10,45-bis[(1R)-1-hydroxyethyl]-36,51-bis(hydroxymethyl)-68-(1H-imidazol-5-ylmethyl)-77-(1H-indol-3-ylmethyl)-48-(2-methylpropyl)-39-(2-methylsulfanylethyl)-3,6,9,12,19,22,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,79,82,87-tetracosaoxo-30-propan-2-yl-15,16,62,63,84,85-hexathia-2,5,8,11,20,23,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,78,81,88-tetracosazatetracyclo[40.40.4.213,60.023,27]octaoctacontane-65-carbonyl]amino]-4-oxobutanoyl]amino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular Formula	C₁₃₅H₂₀₄N₄₂O₄₃S₇
Molecular Weight	3327.837
IC₅₀/EC₅₀* (nM)	172*
Target	Nav1.1
Binding Site	unknown
Organism	Human
UniProt Name	SCN1A_HUMAN
UniProt ID	P35498
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)N[C@H](CCCCN)C(=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](Cc4cnc[nH]4)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](CCSC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C1=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](CC(N)=O)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/C135H204N42O43S7/c1-10-63(6)106-134(218)176-33-20-27-93(176)128(212)172-105(62(4)5)130(214)149-50-103(191)152-85(52-178)121(205)155-73(30-34-221-9)112(196)169-91-58-226-222-54-87-110(194)148-48-102(190)151-78(37-67-46-146-71-24-15-14-23-70(67)71)115(199)163-82(42-98(142)186)119(203)159-77(36-66-21-12-11-13-22-66)114(198)160-79(38-68-47-145-60-150-68)116(200)170-90(124(208)164-81(41-97(141)185)117(201)157-74(26-17-19-32-137)133(217)177-51-69(182)39-94(177)129(213)165-84(44-100(144)188)118(202)158-75(135(219)220)28-29-95(139)183)57-225-223-55-88(154-104(192)49-147-109(193)80(40-96(140)184)161-122(206)86(53-179)167-113(197)76(35-61(2)3)166-132(216)108(65(8)181)175-126(91)210)123(207)171-92(59-227-224-56-89(125(209)173-106)153-101(189)45-138)127(211)174-107(64(7)180)131(215)156-72(25-16-18-31-136)111(195)162-83(43-99(143)187)120(204)168-87/h11-15,21-24,46-47,60-65,69,72-94,105-108,146,178-182H,10,16-20,25-45,48-59,136-138H2,1-9H3,(H2,139,183)(H2,140,184)(H2,141,185)(H2,142,186)(H2,143,187)(H2,144,188)(H,145,150)(H,147,193)(H,148,194)(H,149,214)(H,151,190)(H,152,191)(H,153,189)(H,154,192)(H,155,205)(H,156,215)(H,157,201)(H,158,202)(H,159,203)(H,160,198)(H,161,206)(H,162,195)(H,163,199)(H,164,208)(H,165,213)(H,166,216)(H,167,197)(H,168,204)(H,169,196)(H,170,200)(H,171,207)(H,172,212)(H,173,209)(H,174,211)(H,175,210)(H,219,220)/t63-,64+,65+,69-,72-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,105-,106-,107-,108-/m0/s1
InChI Key	UAZZCOHRYBPQRO-UVTNKDQESA-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	227	Computed by RDKit
Ring Count	9	Computed by RDKit
Hydrogen Bond Acceptor Count	53	Computed by RDKit
Hydrogen Bond Donor Count	45	Computed by RDKit
Rotatable Bond Count	51	Computed by RDKit
logP	-3.31	Computed by ADMETlab3.0
logS	-3.56	Computed by ADMETlab3.0
logD	-1.86	Computed by ADMETlab3.0
pKa_acidic	7.18	Computed by ADMETlab3.0
pKa_basic	4.28	Computed by ADMETlab3.0
Blood-Brain Barrier (BBB)	0.00	Computed by ADMETlab3.0
Plasma Protein Binding (PPB)	-45.46	Computed by ADMETlab3.0
T_1/2	8.85	Computed by ADMETlab3.0