2-[[3-(Acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

Details

• Internal ID: e5b537b4-9768-4635-9aa1-c11fcd89ccae
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)COC(=O)C
• SMILES (Isomeric): CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)COC(=O)C
• InChI: InChI=1S/C44H63N7O12S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-63-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(46-39(32)55)23-25-64(5)62/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)
• InChI Key: ZTBSRBSUQIFLBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₃N₇O₁₂S
• Molecular Weight: 914.10 g/mol
• Exact Mass: 913.42554164 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9069	90.69%
Caco-2	-	0.8690	86.90%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4888	48.88%
OATP2B1 inhibitior	-	0.7099	70.99%
OATP1B1 inhibitior	+	0.8173	81.73%
OATP1B3 inhibitior	+	0.9269	92.69%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9628	96.28%
P-glycoprotein inhibitior	+	0.7553	75.53%
P-glycoprotein substrate	+	0.8445	84.45%
CYP3A4 substrate	+	0.7254	72.54%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	+	0.6809	68.09%
CYP2C9 inhibition	-	0.7290	72.90%
CYP2C19 inhibition	-	0.8226	82.26%
CYP2D6 inhibition	-	0.8389	83.89%
CYP1A2 inhibition	-	0.8228	82.28%
CYP2C8 inhibition	+	0.7745	77.45%
CYP inhibitory promiscuity	-	0.9387	93.87%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6079	60.79%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9084	90.84%
Skin irritation	-	0.7728	77.28%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4278	42.78%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	-	0.8563	85.63%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8035	80.35%
Acute Oral Toxicity (c)	III	0.6098	60.98%
Estrogen receptor binding	+	0.8208	82.08%
Androgen receptor binding	+	0.7472	74.72%
Thyroid receptor binding	+	0.5866	58.66%
Glucocorticoid receptor binding	+	0.5839	58.39%
Aromatase binding	+	0.5860	58.60%
PPAR gamma	+	0.7718	77.18%
Honey bee toxicity	-	0.7478	74.78%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9473	94.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.91%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.32%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.52%	91.11%
CHEMBL268	P43235	Cathepsin K	95.17%	96.85%
CHEMBL226	P30542	Adenosine A1 receptor	93.70%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.68%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.23%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.23%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.45%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.88%	97.64%
CHEMBL3202	P48147	Prolyl endopeptidase	89.79%	90.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.38%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.89%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.72%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.48%	95.89%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.06%	92.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.31%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.03%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.25%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.05%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.27%	95.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.24%	89.50%
CHEMBL2535	P11166	Glucose transporter	81.13%	98.75%
CHEMBL1808	P12821	Angiotensin-converting enzyme	81.05%	93.39%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.74%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.66%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163029531
• LOTUS: LTS0102452
• wikiData: Q104202766