2-[[3-Benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid

Details

• Internal ID: 463793d7-32b9-4a8a-b8cd-d26974dad3b9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
• SMILES (Canonical): CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CCC(=O)OC)C(=O)O)CC3=CC=CC=C3
• SMILES (Isomeric): CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CCC(=O)OC)C(=O)O)CC3=CC=CC=C3
• InChI: InChI=1S/C41H57N7O11/c1-24(2)34-38(54)43-30(19-16-26-14-17-28(49)18-15-26)39(55)48(4)25(3)35(51)44-32(23-27-11-7-6-8-12-27)36(52)42-22-10-9-13-29(37(53)47-34)45-41(58)46-31(40(56)57)20-21-33(50)59-5/h6-8,11-12,14-15,17-18,24-25,29-32,34,49H,9-10,13,16,19-23H2,1-5H3,(H,42,52)(H,43,54)(H,44,51)(H,47,53)(H,56,57)(H2,45,46,58)
• InChI Key: QMUCUTCRZSDMAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₇N₇O₁₁
• Molecular Weight: 823.90 g/mol
• Exact Mass: 823.41160566 g/mol
• Topological Polar Surface Area (TPSA): 262.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6159	61.59%
Caco-2	-	0.8686	86.86%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6934	69.34%
OATP2B1 inhibitior	-	0.5674	56.74%
OATP1B1 inhibitior	+	0.8349	83.49%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8435	84.35%
P-glycoprotein inhibitior	+	0.7622	76.22%
P-glycoprotein substrate	+	0.8538	85.38%
CYP3A4 substrate	+	0.7233	72.33%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	+	0.5056	50.56%
CYP2C9 inhibition	-	0.6812	68.12%
CYP2C19 inhibition	-	0.7271	72.71%
CYP2D6 inhibition	-	0.8953	89.53%
CYP1A2 inhibition	-	0.9385	93.85%
CYP2C8 inhibition	+	0.7074	70.74%
CYP inhibitory promiscuity	-	0.7592	75.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6693	66.93%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9148	91.48%
Skin irritation	-	0.7884	78.84%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4156	41.56%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5752	57.52%
skin sensitisation	-	0.8969	89.69%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8189	81.89%
Acute Oral Toxicity (c)	III	0.6659	66.59%
Estrogen receptor binding	+	0.8163	81.63%
Androgen receptor binding	+	0.7462	74.62%
Thyroid receptor binding	+	0.5734	57.34%
Glucocorticoid receptor binding	+	0.5949	59.49%
Aromatase binding	+	0.6041	60.41%
PPAR gamma	+	0.7505	75.05%
Honey bee toxicity	-	0.7684	76.84%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9165	91.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.09%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.37%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	95.03%	95.93%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	93.05%	92.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.84%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.69%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.68%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.37%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.57%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.12%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.38%	93.00%
CHEMBL268	P43235	Cathepsin K	89.02%	96.85%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.97%	97.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.63%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.42%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.20%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.16%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.52%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.89%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.41%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.30%	82.69%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.44%	94.23%
CHEMBL236	P41143	Delta opioid receptor	82.72%	99.35%
CHEMBL5255	O00206	Toll-like receptor 4	81.70%	92.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.42%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.73%	95.00%
CHEMBL4616	Q92847	Ghrelin receptor	80.72%	92.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75582807
• LOTUS: LTS0104083
• wikiData: Q104195979