2-Amino-5-(4-carbamoylpyridazin-1-ium-1-yl)pentanoic acid

Details

• Internal ID: 7978b3d4-4974-4458-8e6c-b1737b3d02d1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-5-(4-carbamoylpyridazin-1-ium-1-yl)pentanoic acid
• InChI: InChI=1S/C10H14N4O3/c11-8(10(16)17)2-1-4-14-5-3-7(6-13-14)9(12)15/h3,5-6,8H,1-2,4,11H2,(H2-,12,15,16,17)/p+1
• InChI Key: CMJGDZIQSOCNDZ-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₄O₃+
• Molecular Weight: 239.25 g/mol
• Exact Mass: 239.11441535 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -1.34
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7542	75.42%
Caco-2	-	0.8330	83.30%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8390	83.90%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9621	96.21%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8817	88.17%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9624	96.24%
P-glycoprotein substrate	-	0.8000	80.00%
CYP3A4 substrate	-	0.6401	64.01%
CYP2C9 substrate	-	0.8041	80.41%
CYP2D6 substrate	-	0.8373	83.73%
CYP3A4 inhibition	-	0.9425	94.25%
CYP2C9 inhibition	-	0.9319	93.19%
CYP2C19 inhibition	-	0.9402	94.02%
CYP2D6 inhibition	-	0.8830	88.30%
CYP1A2 inhibition	-	0.9367	93.67%
CYP2C8 inhibition	-	0.8668	86.68%
CYP inhibitory promiscuity	-	0.9963	99.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5748	57.48%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9969	99.69%
Skin irritation	-	0.7700	77.00%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6655	66.55%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8791	87.91%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8441	84.41%
Acute Oral Toxicity (c)	III	0.6088	60.88%
Estrogen receptor binding	+	0.6828	68.28%
Androgen receptor binding	-	0.5909	59.09%
Thyroid receptor binding	-	0.5326	53.26%
Glucocorticoid receptor binding	+	0.6330	63.30%
Aromatase binding	+	0.5546	55.46%
PPAR gamma	-	0.4880	48.80%
Honey bee toxicity	-	0.9710	97.10%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.8679	86.79%

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	96.21%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.07%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.33%	92.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.20%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.97%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.92%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.56%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	83.34%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.53%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.91%	94.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.68%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.16%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.66%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.19%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21107357
• LOTUS: LTS0091647
• wikiData: Q103817864