Details of the Drug

General Information of Drug (ID: DMY2V37)

Drug Name

ZNCCNCSSKWCRDHSRCC

Synonyms

ZNCCNCSSKWCRDHSRCC

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

2109.4

Topological Polar Surface Area (xlogp)

-14.6

Rotatable Bond Count (rotbonds)

32

Hydrogen Bond Donor Count (hbonddonor)

34

Hydrogen Bond Acceptor Count (hbondacc)

36

Chemical Identifiers

Formula: C79H117N31O26S6
IUPAC Name: 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid
Canonical SMILES: C1CC(=O)N[C@@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CSSC[C@H](NC4=O)C(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC5=CNC6=CC=CC=C65)CCCCN)CO)CO)CC(=O)N)NC2=O)CCCNC(=N)N)CO)CC7=CN=CN7)CC(=O)O)CCCNC(=N)N
InChI: InChI=1S/C79H117N31O26S6/c80-14-4-3-9-38-61(120)97-42(17-34-22-91-37-8-2-1-7-36(34)37)65(124)107-51-28-139-142-32-55(109-67(126)44(19-56(81)114)99-64(123)41-12-13-58(116)93-41)77(136)110-52-29-140-141-31-54(76(135)105-50(60(83)119)27-137-138-30-53(108-68(127)45(20-57(82)115)100-74(52)133)75(134)104-49(26-113)72(131)103-48(25-112)71(130)94-38)106-63(122)40(11-6-16-90-79(86)87)95-70(129)47(24-111)102-66(125)43(18-35-23-88-33-92-35)98-69(128)46(21-59(117)118)101-62(121)39(96-73(51)132)10-5-15-89-78(84)85/h1-2,7-8,22-23,33,38-55,91,111-113H,3-6,9-21,24-32,80H2,(H2,81,114)(H2,82,115)(H2,83,119)(H,88,92)(H,93,116)(H,94,130)(H,95,129)(H,96,132)(H,97,120)(H,98,128)(H,99,123)(H,100,133)(H,101,121)(H,102,125)(H,103,131)(H,104,134)(H,105,135)(H,106,122)(H,107,124)(H,108,127)(H,109,126)(H,110,136)(H,117,118)(H4,84,85,89)(H4,86,87,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
InChIKey: ZZZNHYZYRLIYMB-JPPSNFOMSA-N

Cross-matching ID

PubChem CID: 44560052
TTD ID: D0H5QU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.4 (SCN4A)	TT84DRB	SCN4A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure/function characterization of micro-conotoxin KIIIA, an analgesic, nearly irreversible blocker of mammalian neuronal sodium channels. J Biol Chem. 2007 Oct 19;282(42):30699-706.
2	Tolperisone-type drugs inhibit spinal reflexes via blockade of voltage-gated sodium and calcium channels. J Pharmacol Exp Ther. 2005 Dec;315(3):1237-46.
3	Oxadiazolylindazole sodium channel modulators are neuroprotective toward hippocampal neurones. J Med Chem. 2009 May 14;52(9):2694-707.
4	3-(4-phenoxyphenyl)pyrazoles: a novel class of sodium channel blockers. J Med Chem. 2004 Mar 11;47(6):1547-52.
5	Point mutations in segment I-S6 render voltage-gated Na+ channels resistant to batrachotoxin. Proc Natl Acad Sci U S A. 1998 Mar 3;95(5):2653-8.