VGSC-DB

Basic Information

VGSC-DB ID	NA3969	xlsx SDF
PubChem CID	118708681
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-27,57-bis(4-aminobutyl)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-24-(3-amino-3-oxopropyl)-54,74-bis(3-carbamimidamidopropyl)-13,48,51-tris(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-30,36,68-tris(1H-indol-3-ylmethyl)-7,71-bis(2-methylpropyl)-33-(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-propan-2-yl-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontane-65-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular Formula	C₁₇₁H₂₅₄N₄₆O₄₂S₇
Molecular Weight	3851.0g/mol
IC₅₀/EC₅₀* (nM)	>3000
Target	Nav1.2
Binding Site	VSD
Organism	Rat
UniProt Name	SCN2A_RAT
UniProt ID	P04775
SMILES	CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
Category	Toxins and derivatives
InChI	InChI=1S/C171H254N46O42S7/c1-87(2)67-119-159(248)216-139(90(7)8)167(256)214-131-85-265-266-86-132-165(254)208-125(75-138(228)229)158(247)200-117(53-57-137(226)227)152(241)199-116(52-56-136(224)225)151(240)195-112(44-29-64-183-170(179)180)145(234)193-111(43-23-28-63-176)149(238)211-130(84-264-262-82-128(212-157(246)123(72-94-77-186-104-36-16-12-32-99(94)104)207-154(243)120(68-88(3)4)203-148(237)113(197-164(131)253)45-30-65-184-171(181)182)162(251)196-108(40-20-25-60-173)144(233)191-107(39-19-24-59-172)143(232)192-109(41-21-26-61-174)146(235)204-121(69-89(5)6)155(244)209-126(169(258)259)74-96-79-188-106-38-18-14-34-101(96)106)166(255)213-129(163(252)198-114(51-55-135(222)223)142(231)189-80-134(221)190-119)83-263-261-81-127(210-141(230)102(177)70-92-46-48-97(219)49-47-92)161(250)201-115(50-54-133(178)220)150(239)194-110(42-22-27-62-175)147(236)205-122(71-93-76-185-103-35-15-11-31-98(93)103)156(245)202-118(58-66-260-10)153(242)206-124(160(249)217-140(91(9)218)168(257)215-132)73-95-78-187-105-37-17-13-33-100(95)105/h11-18,31-38,46-49,76-79,87-91,102,107-132,139-140,185-188,218-219H,19-30,39-45,50-75,80-86,172-177H2,1-10H3,(H2,178,220)(H,189,231)(H,190,221)(H,191,233)(H,192,232)(H,193,234)(H,194,239)(H,195,240)(H,196,251)(H,197,253)(H,198,252)(H,199,241)(H,200,247)(H,201,250)(H,202,245)(H,203,237)(H,204,235)(H,205,236)(H,206,242)(H,207,243)(H,208,254)(H,209,244)(H,210,230)(H,211,238)(H,212,246)(H,213,255)(H,214,256)(H,215,257)(H,216,248)(H,217,249)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,258,259)(H4,179,180,183)(H4,181,182,184)/t91-,102+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,139+,140+/m1/s1
InChI Key	JRIAYPJUOROKIE-QAVLKTICSA-N
Article DOI	10.1021/jm500687u
PMID	25026046
Authors	Park, JH; Carlin, KP; Wu, G; Ilyin, VI; Musza, LL; Blake, PR; Kyle, DJ
Institution	Purdue Pharma LP

Calculated Properties

Heavy Atom Count	266	Computed by RDKit
Ring Count	12	Computed by RDKit
Hydrogen Bond Acceptor Count	52	Computed by RDKit
Hydrogen Bond Donor Count	53	Computed by RDKit
Rotatable Bond Count	76	Computed by RDKit
logP	1.88	Computed by ADMETlab2.0
logS	-0.1	Computed by ADMETlab2.0
logD	0.2	Computed by ADMETlab2.0