Details of the Drug

General Information of Drug (ID: DMQ1DWU)

Drug Name
Argiotoxin-636
Synonyms
argiotoxin 636; Argiotoxin-636; Argiopine; Argiopin; CHEMBL1098240; CHEBI:34541; 105029-41-2; 108687-79-2; Butanediamide, N1-(16,21-diamino-21-imino-15-oxo-6,10,14,20-tetraazaheneicos-1-yl)-2-(((2,4-dihydroxyphenyl)acetyl)amino)-, (S-(R*,R*))-; AR 636; AC1L3UBP; GTPL4138; SCHEMBL17014644; BDBM50316373; (S-(R*,R*))-N1-(16,21-Diamino-21-imino-15-oxo-6,10,14,20-tetraazaheneicos-1-yl)-2-(((2,4-dihydroxyphenyl)acetyl)amino)butanediamide; C13927
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) 636.8
Logarithm of the Partition Coefficient (xlogp) -2.8
Rotatable Bond Count (rotbonds) 25
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C29H52N10O6
IUPAC Name
(2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
Canonical SMILES
C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1
InChIKey
FTNICLJXPYLDAH-GOTSBHOMSA-N
Cross-matching ID
PubChem CID
122294
ChEBI ID
CHEBI:34541
CAS Number
105029-41-2
TTD ID
D0O7OE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor AMPA 1 (GRIA1) TTVPQTF GRIA1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glutamate receptor AMPA 1 (GRIA1) DTT GRIA1 1.46E-06 -0.63 -0.78
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4138).
2 Developing a complete pharmacology for AMPA receptors: a perspective on subtype-selective ligands. Bioorg Med Chem. 2010 Feb 15;18(4):1381-7.