Details of the Drug

General Information of Drug (ID: DM78Z9D)

Drug Name
LVVAPWT
Synonyms CHEMBL241983
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): 3 Molecular Weight (mw) 784.9
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C39H60N8O9
IUPAC Name
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]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](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)O
InChI
InChI=1S/C39H60N8O9/c1-19(2)16-26(40)33(49)44-31(21(5)6)37(53)45-30(20(3)4)36(52)42-22(7)38(54)47-15-11-14-29(47)35(51)43-28(34(50)46-32(23(8)48)39(55)56)17-24-18-41-27-13-10-9-12-25(24)27/h9-10,12-13,18-23,26,28-32,41,48H,11,14-17,40H2,1-8H3,(H,42,52)(H,43,51)(H,44,49)(H,45,53)(H,46,50)(H,55,56)/t22-,23+,26-,28-,29-,30-,31-,32-/m0/s1
InChIKey
AHEGGNDTVLEUNO-YIHGEGNXSA-N
Cross-matching ID
PubChem CID
25054913
TTD ID
D0TR4N

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.