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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.