Histargin

Details

• Internal ID: 62d25c67-cb80-44ed-bc83-68c7df02b2c8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives
• IUPAC Name: (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]ethylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES (Canonical): C1=C(NC=N1)CC(C(=O)O)NCCNC(CCCN=C(N)N)C(=O)O
• SMILES (Isomeric): C1=C(NC=N1)C[C@@H](C(=O)O)NCCN[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C14H25N7O4/c15-14(16)20-3-1-2-10(12(22)23)18-4-5-19-11(13(24)25)6-9-7-17-8-21-9/h7-8,10-11,18-19H,1-6H2,(H,17,21)(H,22,23)(H,24,25)(H4,15,16,20)/t10-,11-/m0/s1
• InChI Key: LLPMPMKLOHAIMY-QWRGUYRKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₅N₇O₄
• Molecular Weight: 355.39 g/mol
• Exact Mass: 355.19680230 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: -6.60

Synonyms

• 93361-66-1
• (2S)-2-[2-[[(1S)-1-CARBOXY-2-(3H-IMIDAZOL-4-YL)ETHYL]AMINO]ETHYLAMINO] -5-(DIAMINOMETHYLIDENEAMINO)PENTANOIC ACID
• (S)-N-(2-((4-((Aminoiminomethyl)amino)-1-carboxybutyl)amino)ethyl)-L-histidine
• DTXSID10239389
• AKOS040746900
• L-Histidine, N-(2-((4-((aminoiminomethyl)amino)-1-carboxybutyl)amino)ethyl)-, (S)-
• (2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]ethylamino]-5-(diaminomethylideneamino)pentanoic acid
• (2-(((S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl)amino)ethyl)-L-arginine
• N-(1-carboxy-4-guanidinobutyl)-N'-(1-carboxy-2-(imidazol-4-yl)ethyl)ethylenediamine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.71%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.04%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	90.45%	90.20%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.99%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.26%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.76%	90.71%
CHEMBL2581	P07339	Cathepsin D	87.31%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.30%	96.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.89%	97.23%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	82.83%	88.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.77%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.68%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.44%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	81.95%	98.59%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.92%	82.86%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 146414
• LOTUS: LTS0219989
• wikiData: Q105343200