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

Details

• Internal ID: edd140cd-2706-4f66-b4e7-0757e0418300
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
• SMILES (Canonical): CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCS(=O)C)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
• SMILES (Isomeric): CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCS(=O)C)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
• InChI: InChI=1S/C47H63N7O10S/c1-30(2)40-44(59)50-37(24-20-31-13-7-5-8-14-31)45(60)54(3)39(25-21-32-18-22-34(55)23-19-32)43(58)49-36(26-28-65(4)64)41(56)48-27-12-11-17-35(42(57)53-40)51-47(63)52-38(46(61)62)29-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,30,35-40,55H,11-12,17,20-21,24-29H2,1-4H3,(H,48,56)(H,49,58)(H,50,59)(H,53,57)(H,61,62)(H2,51,52,63)
• InChI Key: ULVLGVQLKGBBDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₃N₇O₁₀S
• Molecular Weight: 918.10 g/mol
• Exact Mass: 917.43571241 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8050	80.50%
Caco-2	-	0.8751	87.51%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4580	45.80%
OATP2B1 inhibitior	-	0.5743	57.43%
OATP1B1 inhibitior	+	0.8265	82.65%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9518	95.18%
P-glycoprotein inhibitior	+	0.7531	75.31%
P-glycoprotein substrate	+	0.8536	85.36%
CYP3A4 substrate	+	0.7205	72.05%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.7580	75.80%
CYP2C19 inhibition	-	0.7875	78.75%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	-	0.8606	86.06%
CYP2C8 inhibition	+	0.7374	73.74%
CYP inhibitory promiscuity	-	0.9589	95.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6144	61.44%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9098	90.98%
Skin irritation	-	0.7700	77.00%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6878	68.78%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5196	51.96%
skin sensitisation	-	0.8519	85.19%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7986	79.86%
Acute Oral Toxicity (c)	III	0.6149	61.49%
Estrogen receptor binding	+	0.8134	81.34%
Androgen receptor binding	+	0.7559	75.59%
Thyroid receptor binding	+	0.5957	59.57%
Glucocorticoid receptor binding	+	0.5950	59.50%
Aromatase binding	+	0.5525	55.25%
PPAR gamma	+	0.7867	78.67%
Honey bee toxicity	-	0.7664	76.64%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9550	95.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.68%	95.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.89%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.85%	94.45%
CHEMBL268	P43235	Cathepsin K	94.50%	96.85%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.50%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.29%	91.11%
CHEMBL4072	P07858	Cathepsin B	91.38%	93.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.22%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.26%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.87%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.89%	85.14%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.79%	95.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.74%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.60%	94.23%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.33%	92.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.95%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.06%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.75%	90.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.20%	88.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.94%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.47%	97.14%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.33%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.98%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.91%	99.17%
CHEMBL236	P41143	Delta opioid receptor	81.78%	99.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.70%	99.15%
CHEMBL259	P32245	Melanocortin receptor 4	80.49%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76512076
• LOTUS: LTS0123678
• wikiData: Q104198354