VGSC-DB

Basic Information

VGSC-DB ID	NA3940	xlsx SDF
PubChem CID	118708666
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-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-51-methyl-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	C₁₆₇H₂₅₀N₄₆O₃₉S₇
Molecular Weight	3751.0g/mol
IC₅₀/EC₅₀* (nM)	1
Target	Nav1.7
Binding Site	VSD
Organism	Human
UniProt Name	SCN9A_HUMAN
UniProt ID	Q15858
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](CO)C(=O)N[C@@H](C)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/C167H250N46O39S7/c1-85(2)64-116-154(240)212-135(88(7)8)163(249)210-129-83-258-259-84-130-161(247)203-122(72-134(221)222)153(239)205-124(78-214)156(242)186-89(9)137(223)188-111(45-30-61-179-166(175)176)142(228)191-110(44-24-29-60-172)146(232)207-128(82-257-255-80-126(208-152(238)120(69-93-74-182-103-37-17-13-33-98(93)103)202-149(235)117(65-86(3)4)198-145(231)112(194-160(129)246)46-31-62-180-167(177)178)158(244)193-107(41-21-26-57-169)141(227)189-106(40-20-25-56-168)140(226)190-108(42-22-27-58-170)143(229)199-118(66-87(5)6)150(236)204-123(165(251)252)71-95-76-184-105-39-19-15-35-100(95)105)162(248)209-127(159(245)195-113(52-54-133(219)220)139(225)185-77-132(218)187-116)81-256-254-79-125(206-138(224)101(173)67-91-47-49-96(216)50-48-91)157(243)196-114(51-53-131(174)217)147(233)192-109(43-23-28-59-171)144(230)200-119(68-92-73-181-102-36-16-12-32-97(92)102)151(237)197-115(55-63-253-11)148(234)201-121(155(241)213-136(90(10)215)164(250)211-130)70-94-75-183-104-38-18-14-34-99(94)104/h12-19,32-39,47-50,73-76,85-90,101,106-130,135-136,181-184,214-216H,20-31,40-46,51-72,77-84,168-173H2,1-11H3,(H2,174,217)(H,185,225)(H,186,242)(H,187,218)(H,188,223)(H,189,227)(H,190,226)(H,191,228)(H,192,233)(H,193,244)(H,194,246)(H,195,245)(H,196,243)(H,197,237)(H,198,231)(H,199,229)(H,200,230)(H,201,234)(H,202,235)(H,203,247)(H,204,236)(H,205,239)(H,206,224)(H,207,232)(H,208,238)(H,209,248)(H,210,249)(H,211,250)(H,212,240)(H,213,241)(H,219,220)(H,221,222)(H,251,252)(H4,175,176,179)(H4,177,178,180)/t89-,90+,101-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,135-,136-/m0/s1
InChI Key	MCGJBNKISNZAMW-VREGRMLSSA-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	259	Computed by RDKit
Ring Count	12	Computed by RDKit
Hydrogen Bond Acceptor Count	51	Computed by RDKit
Hydrogen Bond Donor Count	52	Computed by RDKit
Rotatable Bond Count	71	Computed by RDKit
logP	2.82	Computed by ADMETlab2.0
logS	-0.53	Computed by ADMETlab2.0
logD	0.63	Computed by ADMETlab2.0