2-azaniumyl-3-(1-methyl-1H-imidazol-5-yl)propanoate

Details

• Internal ID: 1e3ed8f9-b7b5-49f0-bd77-7fe8fdcb2592
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives
• IUPAC Name: 2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate
• SMILES (Canonical): CN1C=NC=C1CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CN1C=NC=C1CC(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)
• InChI Key: JDHILDINMRGULE-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁N₃O₂
• Molecular Weight: 169.18 g/mol
• Exact Mass: 169.085126602 g/mol
• Topological Polar Surface Area (TPSA): 85.60 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -2.68
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEBI:133609
• 2-azaniumyl-3-(1-methyl-1H-imidazol-5-yl)propanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9735	97.35%
Caco-2	+	0.4912	49.12%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4791	47.91%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.9395	93.95%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8482	84.82%
P-glycoprotein inhibitior	-	0.9901	99.01%
P-glycoprotein substrate	-	0.8594	85.94%
CYP3A4 substrate	-	0.6845	68.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.8152	81.52%
CYP2C9 inhibition	-	0.9400	94.00%
CYP2C19 inhibition	-	0.9295	92.95%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.8749	87.49%
CYP2C8 inhibition	-	0.9654	96.54%
CYP inhibitory promiscuity	-	0.8711	87.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5926	59.26%
Eye corrosion	-	0.9593	95.93%
Eye irritation	-	0.9407	94.07%
Skin irritation	-	0.6059	60.59%
Skin corrosion	-	0.8512	85.12%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8012	80.12%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9177	91.77%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7989	79.89%
Acute Oral Toxicity (c)	III	0.4493	44.93%
Estrogen receptor binding	-	0.9140	91.40%
Androgen receptor binding	-	0.8514	85.14%
Thyroid receptor binding	-	0.8521	85.21%
Glucocorticoid receptor binding	-	0.7369	73.69%
Aromatase binding	-	0.8769	87.69%
PPAR gamma	-	0.8370	83.70%
Honey bee toxicity	-	0.9630	96.30%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.7364	73.64%

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	98.46%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.93%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.01%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.74%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.41%	95.56%

Plants that contains it

• Crataegus pinnatifida

Cross-Links

• PubChem: 78432242
• NPASS: NPC149383