2-Amino-5-[[4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid

Details

• Internal ID: 5bc16e67-0b48-466c-a17d-5984f742a5b4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-amino-5-[[4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid
• SMILES (Canonical): CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CC(CC(C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
• SMILES (Isomeric): CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CC(CC(C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
• InChI: InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)
• InChI Key: QRLBQXQEGMBXFM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₃N₅O₁₂S
• Molecular Weight: 673.70 g/mol
• Exact Mass: 673.26289300 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: -6.80
• Atomic LogP (AlogP): -2.33
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7117	71.17%
Caco-2	-	0.8691	86.91%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5825	58.25%
OATP2B1 inhibitior	-	0.7153	71.53%
OATP1B1 inhibitior	+	0.8139	81.39%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6206	62.06%
P-glycoprotein inhibitior	+	0.6714	67.14%
P-glycoprotein substrate	+	0.8035	80.35%
CYP3A4 substrate	+	0.6754	67.54%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8121	81.21%
CYP3A4 inhibition	-	0.6448	64.48%
CYP2C9 inhibition	-	0.7237	72.37%
CYP2C19 inhibition	-	0.7280	72.80%
CYP2D6 inhibition	-	0.8714	87.14%
CYP1A2 inhibition	-	0.7682	76.82%
CYP2C8 inhibition	+	0.7058	70.58%
CYP inhibitory promiscuity	-	0.9139	91.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6040	60.40%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9250	92.50%
Skin irritation	-	0.7638	76.38%
Skin corrosion	-	0.9149	91.49%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4218	42.18%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8363	83.63%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.9539	95.39%
Acute Oral Toxicity (c)	III	0.5823	58.23%
Estrogen receptor binding	+	0.7245	72.45%
Androgen receptor binding	+	0.6308	63.08%
Thyroid receptor binding	+	0.5416	54.16%
Glucocorticoid receptor binding	+	0.7047	70.47%
Aromatase binding	+	0.6787	67.87%
PPAR gamma	+	0.7295	72.95%
Honey bee toxicity	-	0.7597	75.97%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.6827	68.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.20%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	99.02%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.99%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.20%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.47%	97.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.80%	92.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.53%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.82%	97.25%
CHEMBL236	P41143	Delta opioid receptor	88.72%	99.35%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.78%	89.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.61%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.38%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.13%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.61%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.60%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.83%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.67%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.31%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	83.19%	100.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.45%	80.00%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.37%	83.10%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.78%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.47%	86.33%
CHEMBL204	P00734	Thrombin	80.41%	96.01%
CHEMBL3384	Q16512	Protein kinase N1	80.10%	80.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4480102
• LOTUS: LTS0228259
• wikiData: Q104196126