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
Logarithm of the Partition Coefficient (xlogp) -13.9
Rotatable Bond Count (rotbonds) 35
Hydrogen Bond Donor Count (hbonddonor) 36
Hydrogen Bond Acceptor Count (hbondacc) 36
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]
Molecular Interaction Atlas (MIA) 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.