VGSC-DB

Basic Information

VGSC-DB ID	NA5542	xlsx SDF
PubChem CID	145958248
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-butyl-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-7,71-bis(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)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular Formula	C₁₆₇H₂₄₅N₄₉O₄₀S₆
Molecular Weight	3771.0g/mol
IC₅₀/EC₅₀* (nM)	0.2
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](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)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/C167H245N49O40S6/c1-9-11-36-104-144(236)206-121(71-93-76-187-103-40-19-15-35-98(93)103)156(248)216-135(88(8)218)164(256)215-129-84-262-258-80-125-158(250)197-108(44-23-27-61-171)145(237)204-117(66-86(5)6)151(243)207-120(70-92-75-186-102-39-18-14-34-97(92)102)154(246)213-126(159(251)198-110(46-29-63-182-166(177)178)143(235)191-105(41-20-24-58-168)142(234)200-114(54-57-133(224)225)149(241)202-115(136(174)228)68-90-73-184-100-37-16-12-32-95(90)100)81-259-257-79-124(210-137(229)87(7)189-140(232)109(45-28-62-181-165(175)176)193-141(233)106(42-21-25-59-169)196-157(249)123(78-217)209-155(247)122(72-134(226)227)208-162(129)254)163(255)214-128(160(252)199-112(53-56-132(222)223)139(231)188-77-131(221)190-116(65-85(3)4)150(242)195-111(147(239)211-125)47-30-64-183-167(179)180)83-261-260-82-127(212-152(244)118(203-138(230)99(172)31-10-2)67-89-48-50-94(219)51-49-89)161(253)201-113(52-55-130(173)220)148(240)192-107(43-22-26-60-170)146(238)205-119(153(245)194-104)69-91-74-185-101-38-17-13-33-96(91)101/h2,12-19,32-35,37-40,48-51,73-76,85-88,99,104-129,135,184-187,217-219H,9,11,20-31,36,41-47,52-72,77-84,168-172H2,1,3-8H3,(H2,173,220)(H2,174,228)(H,188,231)(H,189,232)(H,190,221)(H,191,235)(H,192,240)(H,193,233)(H,194,245)(H,195,242)(H,196,249)(H,197,250)(H,198,251)(H,199,252)(H,200,234)(H,201,253)(H,202,241)(H,203,230)(H,204,237)(H,205,238)(H,206,236)(H,207,243)(H,208,254)(H,209,247)(H,210,229)(H,211,239)(H,212,244)(H,213,246)(H,214,255)(H,215,256)(H,216,248)(H,222,223)(H,224,225)(H,226,227)(H4,175,176,181)(H4,177,178,182)(H4,179,180,183)/t87-,88+,99-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,135-/m0/s1
InChI Key	PTMJZFRCKPOPSW-JYRVPHROSA-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	262	Computed by RDKit
Ring Count	12	Computed by RDKit
Hydrogen Bond Acceptor Count	51	Computed by RDKit
Hydrogen Bond Donor Count	55	Computed by RDKit
Rotatable Bond Count	72	Computed by RDKit
logP	-0.32	Computed by ADMETlab2.0
logS	-0.58	Computed by ADMETlab2.0
logD	-0.14	Computed by ADMETlab2.0