VGSC-DB

Basic Information

VGSC-DB ID	NA5513	xlsx SDF
PubChem CID	145952753
IUPAC Name	(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-27,51,74-tris(4-aminobutyl)-24-(3-amino-3-oxopropyl)-21-[[(2S)-2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-33,71-dibutyl-4,54-bis(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-57-methyl-7-(2-methylpropyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-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]pentanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular Formula	C₁₆₂H₂₄₆N₄₈O₄₀S₆
Molecular Weight	3698.0g/mol
IC₅₀/EC₅₀* (nM)	1.7
Target	Nav1.7
Binding Site	VSDII
Organism	Human
UniProt Name	SCN9A_HUMAN
UniProt ID	Q15858
SMILES	C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)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/C162H246N48O40S6/c1-10-14-37-99-140(231)199-114(69-89-73-180-97-40-20-17-35-93(89)97)149(240)206-120(154(245)193-106(47-31-64-177-161(172)173)139(230)186-101(42-22-26-59-163)138(229)195-110(55-58-127(218)219)145(236)209-129(131(169)222)84(7)13-4)79-253-251-77-118-158(249)207-122-81-255-254-80-121(205-147(238)112(197-133(224)95(167)33-12-3)67-87-49-51-91(213)52-50-87)156(247)196-109(53-56-124(168)214)144(235)187-104(45-25-29-62-166)142(233)198-113(68-88-72-179-96-39-19-16-34-92(88)96)148(239)189-100(38-15-11-2)141(232)200-115(70-90-74-181-98-41-21-18-36-94(90)98)151(242)210-130(86(9)212)159(250)208-123(157(248)201-116(71-128(220)221)150(241)202-117(76-211)152(243)191-102(43-23-27-60-164)136(227)188-105(46-30-63-176-160(170)171)135(226)183-85(8)132(223)203-118)82-256-252-78-119(153(244)192-103(137(228)185-99)44-24-28-61-165)204-143(234)107(48-32-65-178-162(174)175)190-146(237)111(66-83(5)6)184-125(215)75-182-134(225)108(194-155(122)246)54-57-126(216)217/h3,16-21,34-36,39-41,49-52,72-74,83-86,95,99-123,129-130,179-181,211-213H,10-11,13-15,22-33,37-38,42-48,53-71,75-82,163-167H2,1-2,4-9H3,(H2,168,214)(H2,169,222)(H,182,225)(H,183,226)(H,184,215)(H,185,228)(H,186,230)(H,187,235)(H,188,227)(H,189,239)(H,190,237)(H,191,243)(H,192,244)(H,193,245)(H,194,246)(H,195,229)(H,196,247)(H,197,224)(H,198,233)(H,199,231)(H,200,232)(H,201,248)(H,202,241)(H,203,223)(H,204,234)(H,205,238)(H,206,240)(H,207,249)(H,208,250)(H,209,236)(H,210,242)(H,216,217)(H,218,219)(H,220,221)(H4,170,171,176)(H4,172,173,177)(H4,174,175,178)/t84-,85-,86+,95-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,129-,130-/m0/s1
InChI Key	WGQMMWFPSAVNAJ-YQTLIQRNSA-N
Article DOI	10.1021/acs.jmedchem.8b00736
PMID	30346167
Authors	Wu, B; Murray, JK; Andrews, KL; Sham, K; Long, J; Aral, J; Ligutti, J; Amagasu, S; Liu, D; Zou, A; Min, X; Wang, Z; Ilch, CP; Kornecook, TJ; Lin, MJ; Be, X; Miranda, LP; Moyer, BD; Biswas, K
Institution	Amgen Inc.

Calculated Properties

Heavy Atom Count	256	Computed by RDKit
Ring Count	10	Computed by RDKit
Hydrogen Bond Acceptor Count	51	Computed by RDKit
Hydrogen Bond Donor Count	54	Computed by RDKit
Rotatable Bond Count	73	Computed by RDKit
logP	-0.35	Computed by ADMETlab2.0
logS	-0.34	Computed by ADMETlab2.0
logD	-0.05	Computed by ADMETlab2.0