Details of the Drug

General Information of Drug (ID: DMSBZ29)

Drug Name
agmatine
Synonyms
agmatine; 1-(4-Aminobutyl)guanidine; (4-Aminobutyl)guanidine; Argmatine; 306-60-5; 1-Amino-4-guanidobutane; N-4-Aminobutylguanidine; guanidine, (4-aminobutyl)-; N-(4-aminobutyl)guanidine; (4-Aminobutyl) guanidine; 1,4-Butanediamine, N-(aminoiminomethyl)-; 2-(4-aminobutyl)guanidine; UNII-70J407ZL5Q; EINECS 206-187-7; NSC 56332; 4-Guanidino-1-butanamine; CHEMBL58343; CHEBI:17431; QYPPJABKJHAVHS-UHFFFAOYSA-N; 70J407ZL5Q; agmatinium; Guanidine, (4-aminobutyl)- (8CI)(9CI); AGMATINE SULFATE ENDOGENOUS AGONIST AT; AG2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 130.19
Logarithm of the Partition Coefficient (xlogp) -1.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C5H14N4
IUPAC Name
2-(4-aminobutyl)guanidine
Canonical SMILES
C(CCN=C(N)N)CN
InChI
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
InChIKey
QYPPJABKJHAVHS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
199
ChEBI ID
CHEMBL58343
CAS Number
306-60-5
UNII
70J407ZL5Q
DrugBank ID
DB08838
TTD ID
D0K7CV
INTEDE ID
DR0052
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acid-sensing ion channel 3 (ASIC3) TTLGDIS ASIC3_HUMAN Activator [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [3]
Agmatine ureohydrolase (AGMAT) DEG5L6E SPEB_HUMAN Substrate [4]
Poly [ADP-ribose] polymerase 3 (PARP3) DE8LBNO PARP3_HUMAN Substrate [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 4127).
2 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. (Target id: 686).
3 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.
4 Metabolic strategies for the degradation of the neuromodulator agmatine in mammals. Metabolism. 2018 Apr;81:35-44.
5 Mono-ADP-ribosylation catalyzed by arginine-specific ADP-ribosyltransferases. Methods Mol Biol. 2018;1813:149-165.