5-[[1-[(2-amino-2-oxoethyl)amino]-3-(disulfanyl)-1-oxopropan-2-yl]amino]-2-azaniumyl-5-oxopentanoate

Details

• Internal ID: 2e3f6623-ac31-45b1-829b-c624c623c951
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 5-[[1-[(2-amino-2-oxoethyl)amino]-3-(disulfanyl)-1-oxopropan-2-yl]amino]-2-azaniumyl-5-oxopentanoate
• SMILES (Canonical): C(CC(=O)NC(CSS)C(=O)NCC(=O)N)C(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C(CC(=O)NC(CSS)C(=O)NCC(=O)N)C(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)
• InChI Key: BGNRTMCCDBRFLL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈N₄O₅S₂
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.07186203 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -4.21
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8515	85.15%
Caco-2	-	0.9454	94.54%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4406	44.06%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9251	92.51%
P-glycoprotein inhibitior	-	0.8849	88.49%
P-glycoprotein substrate	-	0.5612	56.12%
CYP3A4 substrate	+	0.5139	51.39%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8367	83.67%
CYP3A4 inhibition	-	0.9187	91.87%
CYP2C9 inhibition	-	0.8414	84.14%
CYP2C19 inhibition	-	0.8003	80.03%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	-	0.8855	88.55%
CYP2C8 inhibition	-	0.8651	86.51%
CYP inhibitory promiscuity	-	0.9680	96.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6741	67.41%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.9844	98.44%
Skin irritation	-	0.7875	78.75%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6725	67.25%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.9071	90.71%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7039	70.39%
Acute Oral Toxicity (c)	III	0.7204	72.04%
Estrogen receptor binding	+	0.6336	63.36%
Androgen receptor binding	-	0.7857	78.57%
Thyroid receptor binding	-	0.4895	48.95%
Glucocorticoid receptor binding	-	0.5186	51.86%
Aromatase binding	-	0.7073	70.73%
PPAR gamma	+	0.6885	68.85%
Honey bee toxicity	-	0.7894	78.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7714	77.14%

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	99.65%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	96.55%	89.63%
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.57%	98.05%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.24%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.87%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.63%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.48%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.92%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.58%	91.19%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.19%	96.28%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.55%	89.33%
CHEMBL2973	O75116	Rho-associated protein kinase 2	87.07%	96.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.80%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.76%	96.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.07%	83.10%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.87%	96.67%
CHEMBL221	P23219	Cyclooxygenase-1	85.81%	90.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.54%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.36%	89.50%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.99%	82.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.37%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	81.15%	90.20%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.80%	96.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.63%	95.71%
CHEMBL3018	Q9Y5Y6	Matriptase	80.24%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25202522
• LOTUS: LTS0239241
• wikiData: Q77373914