Details of the Drug

General Information of Drug (ID: DMIO405)

Drug Name
LVAYPWT
Synonyms CHEMBL395724
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): 4 Molecular Weight (mw) 849
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C43H60N8O10
IUPAC Name
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
Canonical SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)O
InChI
InChI=1S/C43H60N8O10/c1-22(2)18-30(44)38(55)49-35(23(3)4)41(58)46-24(5)37(54)48-33(19-26-13-15-28(53)16-14-26)42(59)51-17-9-12-34(51)40(57)47-32(39(56)50-36(25(6)52)43(60)61)20-27-21-45-31-11-8-7-10-29(27)31/h7-8,10-11,13-16,21-25,30,32-36,45,52-53H,9,12,17-20,44H2,1-6H3,(H,46,58)(H,47,57)(H,48,54)(H,49,55)(H,50,56)(H,60,61)/t24-,25+,30-,32-,33-,34-,35-,36-/m0/s1
InChIKey
KBSQBKDKTBPPIE-DTSDQQARSA-N
Cross-matching ID
PubChem CID
25054652
TTD ID
D02RXA

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.