(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(1S)-1-hydroxy-2-oxopentadecyl]-3-methylbutanamide

Details

• Internal ID: 7c53466c-22d2-49d5-8fea-0fcd05cfed9c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(1S)-1-hydroxy-2-oxopentadecyl]-3-methylbutanamide
• SMILES (Canonical): CCCCCCCCCCCCCC(=O)C(NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C)O
• SMILES (Isomeric): CCCCCCCCCCCCCC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C)O
• InChI: InChI=1S/C26H49N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21(32)24(33)29-25(34)22(18(2)3)28-26(35)23(19(4)30)27-20(5)31/h18-19,22-24,30,33H,6-17H2,1-5H3,(H,27,31)(H,28,35)(H,29,34)/t19-,22+,23+,24+/m1/s1
• InChI Key: JAVUAZAUZQMQEQ-DLTYFMDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₉N₃O₆
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.36213629 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6178	61.78%
Caco-2	-	0.8129	81.29%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7963	79.63%
OATP2B1 inhibitior	-	0.5642	56.42%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9216	92.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8322	83.22%
BSEP inhibitior	-	0.6333	63.33%
P-glycoprotein inhibitior	-	0.4732	47.32%
P-glycoprotein substrate	+	0.5804	58.04%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8368	83.68%
CYP3A4 inhibition	-	0.7150	71.50%
CYP2C9 inhibition	-	0.7957	79.57%
CYP2C19 inhibition	-	0.8166	81.66%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	-	0.8441	84.41%
CYP2C8 inhibition	-	0.9319	93.19%
CYP inhibitory promiscuity	-	0.9167	91.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8923	89.23%
Carcinogenicity (trinary)	Non-required	0.7016	70.16%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9331	93.31%
Skin irritation	-	0.8185	81.85%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5447	54.47%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	-	0.8919	89.19%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7726	77.26%
Acute Oral Toxicity (c)	III	0.7273	72.73%
Estrogen receptor binding	-	0.5170	51.70%
Androgen receptor binding	-	0.6786	67.86%
Thyroid receptor binding	-	0.4927	49.27%
Glucocorticoid receptor binding	+	0.5665	56.65%
Aromatase binding	-	0.5204	52.04%
PPAR gamma	+	0.5856	58.56%
Honey bee toxicity	-	0.9625	96.25%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5942	59.42%
Fish aquatic toxicity	+	0.7994	79.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.88%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.27%	95.17%
CHEMBL4040	P28482	MAP kinase ERK2	96.29%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.46%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.03%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.92%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.65%	92.86%
CHEMBL3776	Q14790	Caspase-8	93.34%	97.06%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.55%	93.56%
CHEMBL3308	P55212	Caspase-6	91.58%	97.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.55%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.26%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.20%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.80%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	89.21%	98.03%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.95%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.21%	85.94%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.70%	92.29%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.56%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.40%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	85.23%	87.45%
CHEMBL255	P29275	Adenosine A2b receptor	84.90%	98.59%
CHEMBL4072	P07858	Cathepsin B	84.64%	93.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.26%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.26%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.18%	94.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.02%	89.50%
CHEMBL256	P0DMS8	Adenosine A3 receptor	82.76%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.81%	90.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.78%	92.08%
CHEMBL3468	P55210	Caspase-7	81.46%	95.68%
CHEMBL2514	O95665	Neurotensin receptor 2	81.41%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.24%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.79%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.30%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162992145
• LOTUS: LTS0075634
• wikiData: Q105124101