H-D-Leu-Tyr(bR-OH,3-Cl)-Asn-D-nTyr-D-nTyr-Tyr(bR-OH,3-Cl)-Phg(3,5-diOH)-OH

Details

• Internal ID: def1acae-439e-4d7c-98de-82b021180d92
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoyl]amino]-2-(3,5-dihydroxyphenyl)acetic acid
• InChI: InChI=1S/C52H56Cl2N8O17/c1-22(2)15-34(55)46(72)61-42(44(70)25-7-13-36(67)32(53)18-25)50(76)57-35(21-38(56)69)47(73)58-39(23-3-9-28(63)10-4-23)48(74)59-40(24-5-11-29(64)12-6-24)49(75)62-43(45(71)26-8-14-37(68)33(54)19-26)51(77)60-41(52(78)79)27-16-30(65)20-31(66)17-27/h3-14,16-20,22,34-35,39-45,63-68,70-71H,15,21,55H2,1-2H3,(H2,56,69)(H,57,76)(H,58,73)(H,59,74)(H,60,77)(H,61,72)(H,62,75)(H,78,79)/t34-,35+,39-,40-,41+,42+,43+,44-,45-/m1/s1
• InChI Key: CTVIPQVPCZDQGK-SNCCHNEKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₅₆Cl₂N₈O₁₇
• Molecular Weight: 1135.90 g/mol
• Exact Mass: 1134.3140477 g/mol
• Topological Polar Surface Area (TPSA): 443.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 17
• H-Bond Donor: 17
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9348	93.48%
Caco-2	-	0.8624	86.24%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7018	70.18%
OATP2B1 inhibitior	-	0.5827	58.27%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8900	89.00%
P-glycoprotein inhibitior	+	0.7379	73.79%
P-glycoprotein substrate	+	0.6815	68.15%
CYP3A4 substrate	+	0.6643	66.43%
CYP2C9 substrate	-	0.5967	59.67%
CYP2D6 substrate	-	0.8013	80.13%
CYP3A4 inhibition	-	0.7715	77.15%
CYP2C9 inhibition	-	0.8143	81.43%
CYP2C19 inhibition	-	0.6832	68.32%
CYP2D6 inhibition	-	0.8779	87.79%
CYP1A2 inhibition	-	0.7492	74.92%
CYP2C8 inhibition	+	0.6176	61.76%
CYP inhibitory promiscuity	-	0.7567	75.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7431	74.31%
Carcinogenicity (trinary)	Non-required	0.5410	54.10%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8980	89.80%
Skin irritation	-	0.8330	83.30%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6861	68.61%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5849	58.49%
Acute Oral Toxicity (c)	III	0.6654	66.54%
Estrogen receptor binding	+	0.7340	73.40%
Androgen receptor binding	+	0.7623	76.23%
Thyroid receptor binding	+	0.6351	63.51%
Glucocorticoid receptor binding	+	0.6443	64.43%
Aromatase binding	+	0.6244	62.44%
PPAR gamma	+	0.7389	73.89%
Honey bee toxicity	-	0.8912	89.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6732	67.32%
Fish aquatic toxicity	+	0.9748	97.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.28%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.28%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.21%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.94%	99.15%
CHEMBL4208	P20618	Proteasome component C5	97.44%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	96.10%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.14%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	94.00%	90.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.58%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.35%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.20%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.88%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	88.13%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.10%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.65%	93.10%
CHEMBL236	P41143	Delta opioid receptor	87.47%	99.35%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.38%	100.00%
CHEMBL242	Q92731	Estrogen receptor beta	86.96%	98.35%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.65%	85.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	85.69%	97.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.02%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.19%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.04%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.75%	89.50%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	82.67%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	82.44%	90.20%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.40%	92.80%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.02%	94.00%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	81.56%	94.67%
CHEMBL3401	O75469	Pregnane X receptor	81.44%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.74%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	80.25%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163078583
• LOTUS: LTS0070391
• wikiData: Q104667870