(2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-(3,5-dichloro-4-hydroxyphenyl)-2-[[(2S)-2-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)acetic acid

Details

• Internal ID: 5d0cd99d-133b-4aa8-8b89-f2891eb21245
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-(3,5-dichloro-4-hydroxyphenyl)-2-[[(2S)-2-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)acetic acid
• InChI: InChI=1S/C61H49Cl6N7O15/c1-74(46(18-27-6-12-34(75)13-7-27)56(83)73-50(61(88)89)29-10-16-36(77)17-11-29)60(87)49(31-21-40(64)53(80)41(65)22-31)72-57(84)47(28-8-14-35(76)15-9-28)71-58(85)48(30-19-38(62)52(79)39(63)20-30)70-55(82)45(25-33-26-68-44-5-3-2-4-37(33)44)69-59(86)51(78)32-23-42(66)54(81)43(67)24-32/h2-17,19-24,26,45-50,68,75-77,79-81H,18,25H2,1H3,(H,69,86)(H,70,82)(H,71,85)(H,72,84)(H,73,83)(H,88,89)/t45-,46-,47+,48-,49+,50+/m0/s1
• InChI Key: ZYQCEUUNWXOPRE-UPKPQOFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₄₉Cl₆N₇O₁₅
• Molecular Weight: 1332.80 g/mol
• Exact Mass: 1331.138830 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 8.82
• H-Bond Acceptor: 14
• H-Bond Donor: 13
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9169	91.69%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Nucleus	0.3472	34.72%
OATP2B1 inhibitior	-	0.7173	71.73%
OATP1B1 inhibitior	+	0.8189	81.89%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9609	96.09%
OCT2 inhibitior	-	0.9294	92.94%
BSEP inhibitior	+	0.9485	94.85%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.7445	74.45%
CYP3A4 substrate	+	0.7341	73.41%
CYP2C9 substrate	-	0.8049	80.49%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	-	0.7293	72.93%
CYP2C9 inhibition	-	0.8184	81.84%
CYP2C19 inhibition	-	0.7715	77.15%
CYP2D6 inhibition	-	0.8306	83.06%
CYP1A2 inhibition	-	0.7573	75.73%
CYP2C8 inhibition	+	0.7829	78.29%
CYP inhibitory promiscuity	-	0.5566	55.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7131	71.31%
Carcinogenicity (trinary)	Non-required	0.4379	43.79%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7851	78.51%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6913	69.13%
Micronuclear	+	0.7859	78.59%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8831	88.31%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8624	86.24%
Acute Oral Toxicity (c)	III	0.5998	59.98%
Estrogen receptor binding	+	0.7377	73.77%
Androgen receptor binding	+	0.7645	76.45%
Thyroid receptor binding	+	0.6683	66.83%
Glucocorticoid receptor binding	+	0.6487	64.87%
Aromatase binding	+	0.6548	65.48%
PPAR gamma	+	0.7461	74.61%
Honey bee toxicity	-	0.7285	72.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5148	51.48%
Fish aquatic toxicity	+	0.9383	93.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.49%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.17%	91.11%
CHEMBL4072	P07858	Cathepsin B	98.61%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.99%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	95.95%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.97%	99.17%
CHEMBL4208	P20618	Proteasome component C5	93.74%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.18%	96.09%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	90.45%	95.48%
CHEMBL3401	O75469	Pregnane X receptor	89.78%	94.73%
CHEMBL2535	P11166	Glucose transporter	89.58%	98.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.01%	97.23%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.08%	96.67%
CHEMBL340	P08684	Cytochrome P450 3A4	87.90%	91.19%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.96%	85.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.78%	91.71%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.59%	89.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.63%	99.15%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.55%	92.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.10%	95.89%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.32%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.26%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.62%	82.86%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.43%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163116444
• LOTUS: LTS0144969
• wikiData: Q105386341