Details of the Drug

General Information of Drug (ID: DMSE20Y)

Drug Name

CCACSSKWCRDHSRCC

Synonyms

CHEMBL508113

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1841.1

Logarithm of the Partition Coefficient (xlogp)

-11

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

30

Hydrogen Bond Acceptor Count (hbondacc)

32

Chemical Identifiers

Formula: C69H105N27O21S6
IUPAC Name: 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-47-amino-30-(4-aminobutyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-42-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]2CSSC[C@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CSSC[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](C(=O)N3)CCCNC(=N)N)CO)CC4=CN=CN4)CC(=O)O)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CO)CCCCN)CC5=CNC6=CC=CC=C65)N)C(=O)N
InChI: InChI=1S/C69H105N27O21S6/c1-31-53(103)93-48-27-121-119-25-46(52(72)102)92-67(117)50-29-123-122-26-47(64(114)82-31)94-54(104)35(71)24-118-120-28-49(96-58(108)40(16-32-19-80-36-9-3-2-8-34(32)36)86-55(105)37(10-4-5-13-70)83-62(112)44(22-98)90-63(113)45(23-99)91-66(48)116)65(115)85-38(11-6-14-78-68(73)74)56(106)88-42(18-51(100)101)60(110)87-41(17-33-20-77-30-81-33)59(109)89-43(21-97)61(111)84-39(57(107)95-50)12-7-15-79-69(75)76/h2-3,8-9,19-20,30-31,35,37-50,80,97-99H,4-7,10-18,21-29,70-71H2,1H3,(H2,72,102)(H,77,81)(H,82,114)(H,83,112)(H,84,111)(H,85,115)(H,86,105)(H,87,110)(H,88,106)(H,89,109)(H,90,113)(H,91,116)(H,92,117)(H,93,103)(H,94,104)(H,95,107)(H,96,108)(H,100,101)(H4,73,74,78)(H4,75,76,79)/t31-,35+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
InChIKey: DSVGHPDROAIMFA-YDQMBMOMSA-N

Cross-matching ID

PubChem CID: 44560054
TTD ID: D05PRQ

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.