(2S)-2-amino-5-(4-carbamoylpyridazin-1-ium-1-yl)pentanoate

Details

• Internal ID: 4d8c9174-d855-42e9-b913-dc7ab05b1d8c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: (2S)-2-amino-5-(4-carbamoylpyridazin-1-ium-1-yl)pentanoate
• SMILES (Canonical): C1=C[N+](=NC=C1C(=O)N)CCCC(C(=O)[O-])N
• SMILES (Isomeric): C1=C[N+](=NC=C1C(=O)N)CCC[C@@H](C(=O)[O-])N
• 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)/t8-/m0/s1
• InChI Key: CMJGDZIQSOCNDZ-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₄O₃
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.10659032 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -2.67
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6192	61.92%
Caco-2	-	0.8330	83.30%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8368	83.68%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9483	94.83%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8067	80.67%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9624	96.24%
P-glycoprotein substrate	-	0.7487	74.87%
CYP3A4 substrate	-	0.5934	59.34%
CYP2C9 substrate	-	0.8034	80.34%
CYP2D6 substrate	-	0.8497	84.97%
CYP3A4 inhibition	-	0.9308	93.08%
CYP2C9 inhibition	-	0.9200	92.00%
CYP2C19 inhibition	-	0.9189	91.89%
CYP2D6 inhibition	-	0.8511	85.11%
CYP1A2 inhibition	-	0.9192	91.92%
CYP2C8 inhibition	-	0.8372	83.72%
CYP inhibitory promiscuity	-	0.9812	98.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5591	55.91%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9969	99.69%
Skin irritation	-	0.7618	76.18%
Skin corrosion	-	0.9409	94.09%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6655	66.55%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8887	88.87%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7650	76.50%
Acute Oral Toxicity (c)	III	0.6201	62.01%
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	-	0.9447	94.47%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.8462	84.62%

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	96.15%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.33%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.07%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.46%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.01%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.50%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.40%	90.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.41%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.39%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.33%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.75%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.70%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163188194
• LOTUS: LTS0190562
• wikiData: Q105102846