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-methyldodecanoylamino)butanediamide

Details

• Internal ID: 9d4bcae9-8a1e-465d-8331-12820ad59d8c
• 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-methyldodecanoylamino)butanediamide
• SMILES (Canonical): CCC(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): CCC(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/C37H56N4O10/c1-5-22(4)13-10-8-6-7-9-11-16-30(44)39-26(19-29(38)43)35(47)41-25-20-31(45)51-34(25)33(46)36(48)40-24(17-21(2)3)28-18-23-14-12-15-27(42)32(23)37(49)50-28/h12,14-15,21-22,24-26,28,33-34,42,46H,5-11,13,16-20H2,1-4H3,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)
• InChI Key: VSLDTXFIHLHUIT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆N₄O₁₀
• Molecular Weight: 716.90 g/mol
• Exact Mass: 716.39964400 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7449	74.49%
Caco-2	-	0.8685	86.85%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4624	46.24%
OATP2B1 inhibitior	-	0.5741	57.41%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.8944	89.44%
MATE1 inhibitior	-	0.8846	88.46%
OCT2 inhibitior	-	0.9072	90.72%
BSEP inhibitior	+	0.8687	86.87%
P-glycoprotein inhibitior	+	0.7216	72.16%
P-glycoprotein substrate	+	0.8374	83.74%
CYP3A4 substrate	+	0.7094	70.94%
CYP2C9 substrate	-	0.5904	59.04%
CYP2D6 substrate	-	0.8421	84.21%
CYP3A4 inhibition	-	0.5087	50.87%
CYP2C9 inhibition	-	0.8848	88.48%
CYP2C19 inhibition	-	0.8432	84.32%
CYP2D6 inhibition	-	0.9077	90.77%
CYP1A2 inhibition	-	0.8780	87.80%
CYP2C8 inhibition	+	0.6397	63.97%
CYP inhibitory promiscuity	-	0.7632	76.32%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5888	58.88%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9108	91.08%
Skin irritation	-	0.7761	77.61%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3984	39.84%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5100	51.00%
skin sensitisation	-	0.8565	85.65%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5853	58.53%
Acute Oral Toxicity (c)	III	0.5890	58.90%
Estrogen receptor binding	+	0.8251	82.51%
Androgen receptor binding	+	0.7071	70.71%
Thyroid receptor binding	-	0.5106	51.06%
Glucocorticoid receptor binding	+	0.6575	65.75%
Aromatase binding	+	0.6121	61.21%
PPAR gamma	+	0.6982	69.82%
Honey bee toxicity	-	0.8275	82.75%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5224	52.24%
Fish aquatic toxicity	+	0.9652	96.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.85%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.19%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.84%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.83%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.64%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.66%	90.17%
CHEMBL236	P41143	Delta opioid receptor	94.83%	99.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.77%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.05%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.36%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.82%	96.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.08%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	90.19%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.09%	97.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.72%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.28%	93.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.47%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.77%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.72%	89.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.26%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.09%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.99%	98.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.30%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.91%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.64%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.60%	86.33%
CHEMBL2514	O95665	Neurotensin receptor 2	82.23%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.84%	91.19%
CHEMBL2535	P11166	Glucose transporter	81.36%	98.75%
CHEMBL2996	Q05655	Protein kinase C delta	81.36%	97.79%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.16%	95.00%
CHEMBL3891	P07384	Calpain 1	80.86%	93.04%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.72%	94.80%
CHEMBL3776	Q14790	Caspase-8	80.06%	97.06%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162877316
• LOTUS: LTS0029482
• wikiData: Q105292290