Details of the Drug

General Information of Drug (ID: DM7T96M)

Drug Name
Cyprodine
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
4		 Molecular Weight 1492.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 28
Hydrogen Bond Donor Count 12
Hydrogen Bond Acceptor Count 23
Chemical Identifiers
Formula
C67H97CoN14O17PS
IUPAC Name
(2R)-2-acetamido-3-sulfanylpropanoate;cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] phosphate
Canonical SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](/C(=C/C8=N/C(=C(\\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.CC(=O)N[C@@H](CS)C(=O)[O-].[Co+2]
InChI
InChI=1S/C62H90N13O14P.C5H9NO3S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-3(7)6-4(2-10)5(8)9;/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;;+2/p-2/b38-23-,50-32-,55-33-;;/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59+,60-,61-,62-;4-;/m00./s1
InChIKey
BZLYFDSDKLBOFC-SFSIFEIQSA-L
Cross-matching ID
PubChem CID
24758534
TTD ID
D0L1VT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor (OPR) TTN4QDT NOUNIPROTAC Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel pharmacological targets for the treatment of Parkinson's disease. Nat Rev Drug Discov. 2006 Oct;5(10):845-54.