Details of the Drug

General Information of Drug (ID: DM2JE5F)

Drug Name
Cyclic LVVYPWT
Synonyms CHEMBL397926; cyclic LVVYPWT
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 859
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C45H62N8O9
IUPAC Name
(3S,6S,9S,12S,15S,18S,21S)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Canonical SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O)C(C)C)C(C)C)CC(C)C)O
InChI
InChI=1S/C45H62N8O9/c1-23(2)19-32-39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)45(62)53-18-10-13-35(53)41(58)47-33(40(57)52-38(26(7)54)44(61)48-32)21-28-22-46-31-12-9-8-11-30(28)31/h8-9,11-12,14-17,22-26,32-38,46,54-55H,10,13,18-21H2,1-7H3,(H,47,58)(H,48,61)(H,49,59)(H,50,56)(H,51,60)(H,52,57)/t26-,32+,33+,34+,35+,36+,37+,38+/m1/s1
InChIKey
COEPOBZXGUREGL-BYZYSQTKSA-N
Cross-matching ID
PubChem CID
17756317
TTD ID
D05RRF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2X purinoceptor 3 (P2RX3) TT2THBD P2RX3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-activity relationship studies of spinorphin as a potent and selective human P2X(3) receptor antagonist. J Med Chem. 2007 Sep 6;50(18):4543-7.