Details of the Drug

General Information of Drug (ID: DM1YZJ3)

Drug Name

ZRCCNCSSKWCRDHSRCC

Synonyms

ZRCCNCSSKWCRDHSRCC

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)

2151.5

Topological Polar Surface Area (xlogp)

-13.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C81H123N33O25S6
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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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](CCCNC(=N)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/C81H123N33O25S6/c82-16-4-3-10-40-62(123)102-45(20-36-24-95-39-9-2-1-8-38(36)39)67(128)112-53-30-142-145-34-57(111-64(125)42(12-6-18-93-80(87)88)98-66(127)44-14-15-59(119)97-44)78(139)114-54-31-143-144-33-56(77(138)109-52(61(84)122)29-140-141-32-55(113-69(130)47(22-58(83)118)104-75(54)136)76(137)108-51(28-117)73(134)107-50(27-116)72(133)99-40)110-65(126)43(13-7-19-94-81(89)90)100-71(132)49(26-115)106-68(129)46(21-37-25-91-35-96-37)103-70(131)48(23-60(120)121)105-63(124)41(101-74(53)135)11-5-17-92-79(85)86/h1-2,8-9,24-25,35,40-57,95,115-117H,3-7,10-23,26-34,82H2,(H2,83,118)(H2,84,122)(H,91,96)(H,97,119)(H,98,127)(H,99,133)(H,100,132)(H,101,135)(H,102,123)(H,103,131)(H,104,136)(H,105,124)(H,106,129)(H,107,134)(H,108,137)(H,109,138)(H,110,126)(H,111,125)(H,112,128)(H,113,130)(H,114,139)(H,120,121)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t40-,41-,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
InChIKey: BDKVNCLFYNBTCE-RQJANPMLSA-N

Cross-matching ID

PubChem CID: 44560053
TTD ID: D0Z5LN
VARIDT ID: DR01049

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.