Alanine, 3-((2-carboxyethyl)thio)-

Details

• Internal ID: 7e448387-030b-4ce3-97fb-8bf1811c3d84
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
• IUPAC Name: 2-amino-3-(2-carboxyethylsulfanyl)propanoic acid
• SMILES (Canonical): C(CSCC(C(=O)O)N)C(=O)O
• SMILES (Isomeric): C(CSCC(C(=O)O)N)C(=O)O
• InChI: InChI=1S/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
• InChI Key: FBPINGSGHKXIQA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₄S
• Molecular Weight: 193.22 g/mol
• Exact Mass: 193.04087901 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -0.39
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• pyridine sulfurtrioxide
• 25635-80-7
• ALANINE, 3-((2-CARBOXYETHYL)THIO)-
• MEGxp0_001910
• SCHEMBL1867971
• NSC-45843
• LS-15927
• FT-0664310
• 2-amino-3-(2-carboxyethylthio)propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5480	54.80%
Caco-2	-	0.9478	94.78%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5326	53.26%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9652	96.52%
P-glycoprotein inhibitior	-	0.9800	98.00%
P-glycoprotein substrate	-	0.9817	98.17%
CYP3A4 substrate	-	0.7500	75.00%
CYP2C9 substrate	+	0.5929	59.29%
CYP2D6 substrate	-	0.7911	79.11%
CYP3A4 inhibition	-	0.9038	90.38%
CYP2C9 inhibition	-	0.9507	95.07%
CYP2C19 inhibition	-	0.9395	93.95%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	-	0.6858	68.58%
CYP2C8 inhibition	-	0.9693	96.93%
CYP inhibitory promiscuity	-	0.9964	99.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.9548	95.48%
Eye irritation	-	0.6673	66.73%
Skin irritation	-	0.8235	82.35%
Skin corrosion	-	0.6458	64.58%
Ames mutagenesis	-	0.6901	69.01%
Human Ether-a-go-go-Related Gene inhibition	-	0.7297	72.97%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.7179	71.79%
skin sensitisation	-	0.9318	93.18%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8783	87.83%
Acute Oral Toxicity (c)	III	0.5726	57.26%
Estrogen receptor binding	-	0.8684	86.84%
Androgen receptor binding	-	0.8888	88.88%
Thyroid receptor binding	-	0.8656	86.56%
Glucocorticoid receptor binding	-	0.7757	77.57%
Aromatase binding	-	0.9154	91.54%
PPAR gamma	-	0.6369	63.69%
Honey bee toxicity	-	0.9374	93.74%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.8047	80.47%

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	95.37%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.14%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	90.74%	90.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.51%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.52%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.53%	96.95%
CHEMBL2581	P07339	Cathepsin D	84.31%	98.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.03%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.86%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	80.81%	90.20%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	80.08%	92.26%

Plants that contains it

• Acacia paradoxa
• Albizia julibrissin
• Picrasma quassioides
• Polygala tenuifolia

Cross-Links

• PubChem: 19945
• NPASS: NPC60206
• LOTUS: LTS0060562
• wikiData: Q104992820