Details of the Drug

General Information of Drug (ID: DMK9BMQ)

Drug Name
AVVYPWT
Synonyms CHEMBL238310; AVVYPWT
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) 835
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C42H58N8O10
IUPAC Name
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C42H58N8O10/c1-21(2)33(48-40(57)34(22(3)4)47-36(53)23(5)43)39(56)46-31(18-25-13-15-27(52)16-14-25)41(58)50-17-9-12-32(50)38(55)45-30(37(54)49-35(24(6)51)42(59)60)19-26-20-44-29-11-8-7-10-28(26)29/h7-8,10-11,13-16,20-24,30-35,44,51-52H,9,12,17-19,43H2,1-6H3,(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,54)(H,59,60)/t23-,24+,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
JZZWLFSCHMSJQR-XXWLAZNXSA-N
Cross-matching ID
PubChem CID
25054398
TTD ID
D0Z6UE

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.