2-[[1-[[1-[[5-(2,4-Dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

Details

• Internal ID: cf9751da-a36e-4a89-b648-990d84c272fd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[1-[[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CC1C2=C(CC(N1)C(=O)N(C)C(C)C(C(=O)NC=C3CC(C(O3)N4C=CC(=O)NC4=O)O)NC(=O)C(CCSC)NC(=O)NC(CC5=CC(=CC=C5)O)C(=O)O)C=C(C=C2)O
• SMILES (Isomeric): CC1C2=C(CC(N1)C(=O)N(C)C(C)C(C(=O)NC=C3CC(C(O3)N4C=CC(=O)NC4=O)O)NC(=O)C(CCSC)NC(=O)NC(CC5=CC(=CC=C5)O)C(=O)O)C=C(C=C2)O
• InChI: InChI=1S/C40H50N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-10,12,14,16,19-21,28-31,33,37,42,49-51H,11,13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59)
• InChI Key: UTIFRWPUJPPZEZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₀N₈O₁₂S
• Molecular Weight: 866.90 g/mol
• Exact Mass: 866.32689023 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -0.09
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8341	83.41%
Caco-2	-	0.8677	86.77%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4518	45.18%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.7835	78.35%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8061	80.61%
BSEP inhibitior	+	0.8872	88.72%
P-glycoprotein inhibitior	+	0.7460	74.60%
P-glycoprotein substrate	+	0.8541	85.41%
CYP3A4 substrate	+	0.7423	74.23%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8475	84.75%
CYP3A4 inhibition	-	0.6301	63.01%
CYP2C9 inhibition	-	0.7345	73.45%
CYP2C19 inhibition	-	0.7891	78.91%
CYP2D6 inhibition	-	0.8828	88.28%
CYP1A2 inhibition	-	0.7817	78.17%
CYP2C8 inhibition	+	0.7654	76.54%
CYP inhibitory promiscuity	-	0.8660	86.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5675	56.75%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9102	91.02%
Skin irritation	-	0.7724	77.24%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3969	39.69%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.8632	86.32%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7440	74.40%
Acute Oral Toxicity (c)	III	0.6273	62.73%
Estrogen receptor binding	+	0.8244	82.44%
Androgen receptor binding	+	0.7491	74.91%
Thyroid receptor binding	+	0.5807	58.07%
Glucocorticoid receptor binding	+	0.6034	60.34%
Aromatase binding	+	0.6069	60.69%
PPAR gamma	+	0.7787	77.87%
Honey bee toxicity	-	0.6345	63.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9333	93.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL236	P41143	Delta opioid receptor	99.03%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.61%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.06%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.36%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	95.63%	95.93%
CHEMBL4072	P07858	Cathepsin B	95.34%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.81%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.90%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.76%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.73%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.43%	90.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.01%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	88.98%	94.73%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.11%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.03%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.61%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.33%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.29%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.04%	93.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.98%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.97%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.85%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.30%	93.10%
CHEMBL2535	P11166	Glucose transporter	82.85%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	82.03%	98.59%
CHEMBL2568	P06737	Liver glycogen phosphorylase	81.65%	96.92%
CHEMBL2514	O95665	Neurotensin receptor 2	80.91%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.87%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720601
• LOTUS: LTS0152897
• wikiData: Q104198871