(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanedioic acid

Details

• Internal ID: ad3a2e8c-7b2f-40b4-8f7a-8b937f67287f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
• IUPAC Name: (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanedioic acid
• SMILES (Canonical): C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
• SMILES (Isomeric): C([C@H](C(=O)O)SC[C@@H](C(=O)O)N)C(=O)O
• InChI: InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4+/m0/s1
• InChI Key: XPKKFTKCRVIDAG-IUYQGCFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁NO₆S
• Molecular Weight: 237.23 g/mol
• Exact Mass: 237.03070824 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): -0.94
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7288	72.88%
Caco-2	-	0.9818	98.18%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5085	50.85%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9565	95.65%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9654	96.54%
P-glycoprotein inhibitior	-	0.9848	98.48%
P-glycoprotein substrate	-	0.9661	96.61%
CYP3A4 substrate	-	0.7266	72.66%
CYP2C9 substrate	+	0.5929	59.29%
CYP2D6 substrate	-	0.7911	79.11%
CYP3A4 inhibition	-	0.8895	88.95%
CYP2C9 inhibition	-	0.9405	94.05%
CYP2C19 inhibition	-	0.9491	94.91%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.8627	86.27%
CYP2C8 inhibition	-	0.9735	97.35%
CYP inhibitory promiscuity	-	0.9949	99.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6767	67.67%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.7527	75.27%
Skin irritation	-	0.8532	85.32%
Skin corrosion	-	0.8354	83.54%
Ames mutagenesis	-	0.6478	64.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7461	74.61%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9335	93.35%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7962	79.62%
Acute Oral Toxicity (c)	III	0.6717	67.17%
Estrogen receptor binding	-	0.7939	79.39%
Androgen receptor binding	-	0.6259	62.59%
Thyroid receptor binding	-	0.7536	75.36%
Glucocorticoid receptor binding	-	0.4883	48.83%
Aromatase binding	-	0.8833	88.33%
PPAR gamma	-	0.5261	52.61%
Honey bee toxicity	-	0.9110	91.10%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.4782	47.82%

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	95.78%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.51%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.24%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.04%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.77%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.62%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	84.83%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.47%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.22%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	80.59%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10037149
• LOTUS: LTS0230336
• wikiData: Q105338576