(2S)-2-ammonio-4-{[(2R)-2-ammonio-2-carboxylatoethyl]selanyl}butanoate

Details

• Internal ID: 12833440-781b-4e9e-be00-6f62c8af453b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]selanylbutanoate
• SMILES (Canonical): C(C[Se]CC(C(=O)[O-])[NH3+])C(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C(C[Se]C[C@@H](C(=O)[O-])[NH3+])[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
• InChI Key: ZNWYDQPOUQRDLY-WHFBIAKZSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄N₂O₄Se
• Molecular Weight: 269.17 g/mol
• Exact Mass: 270.01188 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -5.36
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• CHEBI:62226
• (2S)-2-ammonio-4-{[(2R)-2-ammonio-2-carboxylatoethyl]selanyl}butanoate
• (2S)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]selanyl}butanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7041	70.41%
Caco-2	-	0.8228	82.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6076	60.76%
OATP2B1 inhibitior	-	0.8459	84.59%
OATP1B1 inhibitior	+	0.9606	96.06%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9304	93.04%
P-glycoprotein inhibitior	-	0.9691	96.91%
P-glycoprotein substrate	-	0.8797	87.97%
CYP3A4 substrate	-	0.6479	64.79%
CYP2C9 substrate	-	0.6049	60.49%
CYP2D6 substrate	-	0.8276	82.76%
CYP3A4 inhibition	-	0.9170	91.70%
CYP2C9 inhibition	-	0.9017	90.17%
CYP2C19 inhibition	-	0.8889	88.89%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.7643	76.43%
CYP2C8 inhibition	-	0.9815	98.15%
CYP inhibitory promiscuity	-	0.9865	98.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.8975	89.75%
Eye irritation	-	0.7375	73.75%
Skin irritation	-	0.7063	70.63%
Skin corrosion	-	0.8218	82.18%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6929	69.29%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9271	92.71%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6489	64.89%
Acute Oral Toxicity (c)	III	0.6448	64.48%
Estrogen receptor binding	-	0.8248	82.48%
Androgen receptor binding	-	0.6265	62.65%
Thyroid receptor binding	-	0.7935	79.35%
Glucocorticoid receptor binding	-	0.5505	55.05%
Aromatase binding	-	0.8493	84.93%
PPAR gamma	-	0.6230	62.30%
Honey bee toxicity	-	0.8887	88.87%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.6023	60.23%

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	88.63%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.52%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.42%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.76%	99.17%

Plants that contains it

• Huperzia selago

Cross-Links

• PubChem: 52921580
• NPASS: NPC264169