3,3'-Diselane-1,2-diylbis(2-aminopropanoic acid)

Details

• Internal ID: 32dfaa15-33f5-4259-8046-6b86f4a92942
• 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-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)diselanyl]propanoate
• SMILES (Canonical): C(C(C(=O)[O-])[NH3+])[Se][Se]CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C(C(C(=O)[O-])[NH3+])[Se][Se]CC(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
• InChI Key: JULROCUWKLNBSN-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂N₂O₄Se₂
• Molecular Weight: 334.11 g/mol
• Exact Mass: 335.91275 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -6.13
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 3,3'-diselane-1,2-diylbis(2-aminopropanoic acid)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5744	57.44%
Caco-2	-	0.7952	79.52%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6299	62.99%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.9621	96.21%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9158	91.58%
P-glycoprotein inhibitior	-	0.9539	95.39%
P-glycoprotein substrate	-	0.9593	95.93%
CYP3A4 substrate	-	0.7304	73.04%
CYP2C9 substrate	-	0.6170	61.70%
CYP2D6 substrate	-	0.8436	84.36%
CYP3A4 inhibition	-	0.9010	90.10%
CYP2C9 inhibition	-	0.8962	89.62%
CYP2C19 inhibition	-	0.8913	89.13%
CYP2D6 inhibition	-	0.8993	89.93%
CYP1A2 inhibition	-	0.8632	86.32%
CYP2C8 inhibition	-	0.9882	98.82%
CYP inhibitory promiscuity	-	0.9773	97.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.6360	63.60%
Eye corrosion	-	0.8112	81.12%
Eye irritation	-	0.6413	64.13%
Skin irritation	-	0.6519	65.19%
Skin corrosion	-	0.8589	85.89%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7181	71.81%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9324	93.24%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6386	63.86%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5698	56.98%
Acute Oral Toxicity (c)	III	0.6727	67.27%
Estrogen receptor binding	-	0.7592	75.92%
Androgen receptor binding	-	0.6122	61.22%
Thyroid receptor binding	-	0.8059	80.59%
Glucocorticoid receptor binding	-	0.5127	51.27%
Aromatase binding	-	0.7845	78.45%
PPAR gamma	-	0.6463	64.63%
Honey bee toxicity	-	0.8298	82.98%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.4295	42.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.39%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.29%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.65%	96.95%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 44123456
• NPASS: NPC232343