N-[2-[1-hydroxy-2-[[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)butanediamide

Details

• Internal ID: 8d6985c8-bf1e-4106-a701-cf3dbf872569
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-[2-[1-hydroxy-2-[[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)butanediamide
• SMILES (Canonical): CC(C)CCCCCCCCC(=O)NC(CC(=O)N)C(=O)NC1CC(=O)OC1C(C(=O)NC(CC(C)C)C2CC3=C(C(=CC=C3)O)C(=O)O2)O
• SMILES (Isomeric): CC(C)CCCCCCCCC(=O)NC(CC(=O)N)C(=O)NC1CC(=O)OC1C(C(=O)NC(CC(C)C)C2CC3=C(C(=CC=C3)O)C(=O)O2)O
• InChI: InChI=1S/C36H54N4O10/c1-20(2)12-9-7-5-6-8-10-15-29(43)38-25(18-28(37)42)34(46)40-24-19-30(44)50-33(24)32(45)35(47)39-23(16-21(3)4)27-17-22-13-11-14-26(41)31(22)36(48)49-27/h11,13-14,20-21,23-25,27,32-33,41,45H,5-10,12,15-19H2,1-4H3,(H2,37,42)(H,38,43)(H,39,47)(H,40,46)
• InChI Key: ZHYMLVQZKWNBCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄N₄O₁₀
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.38399393 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6132	61.32%
Caco-2	-	0.8727	87.27%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Nucleus	0.4416	44.16%
OATP2B1 inhibitior	+	0.5669	56.69%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9038	90.38%
MATE1 inhibitior	-	0.8846	88.46%
OCT2 inhibitior	-	0.9072	90.72%
BSEP inhibitior	+	0.8193	81.93%
P-glycoprotein inhibitior	+	0.7213	72.13%
P-glycoprotein substrate	+	0.8282	82.82%
CYP3A4 substrate	+	0.7081	70.81%
CYP2C9 substrate	-	0.5904	59.04%
CYP2D6 substrate	-	0.8421	84.21%
CYP3A4 inhibition	-	0.6021	60.21%
CYP2C9 inhibition	-	0.8914	89.14%
CYP2C19 inhibition	-	0.8520	85.20%
CYP2D6 inhibition	-	0.9145	91.45%
CYP1A2 inhibition	-	0.8982	89.82%
CYP2C8 inhibition	+	0.5562	55.62%
CYP inhibitory promiscuity	-	0.7684	76.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5768	57.68%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9121	91.21%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4719	47.19%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8613	86.13%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5861	58.61%
Acute Oral Toxicity (c)	III	0.5861	58.61%
Estrogen receptor binding	+	0.8196	81.96%
Androgen receptor binding	+	0.6987	69.87%
Thyroid receptor binding	-	0.5149	51.49%
Glucocorticoid receptor binding	+	0.6467	64.67%
Aromatase binding	+	0.6226	62.26%
PPAR gamma	+	0.7081	70.81%
Honey bee toxicity	-	0.8308	83.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5029	50.29%
Fish aquatic toxicity	+	0.9495	94.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.96%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.04%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.78%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.90%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.49%	90.71%
CHEMBL236	P41143	Delta opioid receptor	94.41%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.49%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.19%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.32%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	90.39%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.31%	96.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.76%	97.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.60%	93.99%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.56%	99.15%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.39%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.65%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.63%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.20%	99.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.04%	98.33%
CHEMBL3891	P07384	Calpain 1	84.75%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.21%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.13%	91.19%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.73%	88.42%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.65%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.62%	94.80%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.50%	97.33%
CHEMBL1907	P15144	Aminopeptidase N	81.85%	93.31%
CHEMBL2514	O95665	Neurotensin receptor 2	81.49%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.90%	89.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.89%	92.29%
CHEMBL5028	O14672	ADAM10	80.88%	97.50%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.70%	82.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.55%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.54%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163073549
• LOTUS: LTS0016190
• wikiData: Q105376119