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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:17431
CAS Number: 306-60-5
DrugBank ID: DB08838
TTD ID: D0K7CV
INTEDE ID: DR0052

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.