Details of the Drug

General Information of Drug (ID: DMP0C7B)

Drug Name
CCNCSSKWCRDHARCC
Synonyms CHEMBL525208
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) 1868.2
Logarithm of the Partition Coefficient (xlogp) -12.1
Rotatable Bond Count (rotbonds) 25
Hydrogen Bond Donor Count (hbonddonor) 30
Hydrogen Bond Acceptor Count (hbondacc) 32
Chemical Identifiers
Formula
C70H106N28O21S6
IUPAC Name
2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-47-amino-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-33,36-bis(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-12-methyl-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
C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@@H](C(=O)N[C@@H](CSSC[C@H](NC2=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)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CN=CN4)CC(=O)O)CCCNC(=N)N)CC5=CNC6=CC=CC=C65)CCCCN)CO)CO)CC(=O)N)CCCNC(=N)N
InChI
InChI=1S/C70H106N28O21S6/c1-31-54(105)85-38(11-6-14-80-69(75)76)58(109)96-50-29-125-124-26-47-66(117)90-42(18-51(73)101)61(112)98-49(28-123-121-25-46(53(74)104)94-68(50)119)67(118)93-45(23-100)64(115)92-44(22-99)63(114)86-37(10-4-5-13-71)56(107)88-40(16-32-20-82-36-9-3-2-8-34(32)36)60(111)97-48(27-122-120-24-35(72)55(106)95-47)65(116)87-39(12-7-15-81-70(77)78)57(108)91-43(19-52(102)103)62(113)89-41(59(110)84-31)17-33-21-79-30-83-33/h2-3,8-9,20-21,30-31,35,37-50,82,99-100H,4-7,10-19,22-29,71-72H2,1H3,(H2,73,101)(H2,74,104)(H,79,83)(H,84,110)(H,85,105)(H,86,114)(H,87,116)(H,88,107)(H,89,113)(H,90,117)(H,91,108)(H,92,115)(H,93,118)(H,94,119)(H,95,106)(H,96,109)(H,97,111)(H,98,112)(H,102,103)(H4,75,76,80)(H4,77,78,81)/t31-,35-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
ILMKBHRRAVBBMV-CPQFHPGLSA-N
Cross-matching ID
PubChem CID
44560063
TTD ID
D0RO2K

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.