2-[[2-[[2-[[4-Amino-2-[[2-[(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-hydroxypropanoic acid

Details

• Internal ID: 1a61cf77-3f29-4515-ad7e-acf6f8b7ae70
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[2-[[4-amino-2-[[2-[(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-hydroxypropanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(C(C1=CC(=C(C=C1)O)Cl)O)C(=O)NC(CC(=O)N)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC(C3=CC=C(C=C3)O)C(=O)NC(C(C4=CC(=C(C=C4)O)Cl)O)C(=O)O)N
• SMILES (Isomeric): CC(C)CC(C(=O)NC(C(C1=CC(=C(C=C1)O)Cl)O)C(=O)NC(CC(=O)N)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC(C3=CC=C(C=C3)O)C(=O)NC(C(C4=CC(=C(C=C4)O)Cl)O)C(=O)O)N
• InChI: InChI=1S/C44H49Cl2N7O14/c1-19(2)15-28(47)39(61)52-35(37(59)22-7-13-30(56)26(45)16-22)43(65)49-29(18-32(48)58)40(62)50-33(20-3-9-24(54)10-4-20)41(63)51-34(21-5-11-25(55)12-6-21)42(64)53-36(44(66)67)38(60)23-8-14-31(57)27(46)17-23/h3-14,16-17,19,28-29,33-38,54-57,59-60H,15,18,47H2,1-2H3,(H2,48,58)(H,49,65)(H,50,62)(H,51,63)(H,52,61)(H,53,64)(H,66,67)
• InChI Key: ISEDQTVQZVADIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₄₉Cl₂N₇O₁₄
• Molecular Weight: 970.80 g/mol
• Exact Mass: 969.2714547 g/mol
• Topological Polar Surface Area (TPSA): 373.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 14
• H-Bond Donor: 14
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9348	93.48%
Caco-2	-	0.8707	87.07%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7018	70.18%
OATP2B1 inhibitior	-	0.5778	57.78%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8795	87.95%
P-glycoprotein inhibitior	+	0.7317	73.17%
P-glycoprotein substrate	+	0.6468	64.68%
CYP3A4 substrate	+	0.6460	64.60%
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	+	0.5451	54.51%
CYP inhibitory promiscuity	-	0.7567	75.67%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7431	74.31%
Carcinogenicity (trinary)	Non-required	0.5410	54.10%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9030	90.30%
Skin irritation	-	0.8330	83.30%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6669	66.69%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7273	72.73%
Acute Oral Toxicity (c)	III	0.6654	66.54%
Estrogen receptor binding	+	0.7755	77.55%
Androgen receptor binding	+	0.7634	76.34%
Thyroid receptor binding	+	0.5992	59.92%
Glucocorticoid receptor binding	+	0.5758	57.58%
Aromatase binding	+	0.5744	57.44%
PPAR gamma	+	0.7243	72.43%
Honey bee toxicity	-	0.9082	90.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6832	68.32%
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	99.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.09%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.95%	99.15%
CHEMBL4208	P20618	Proteasome component C5	97.02%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.80%	90.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	95.80%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.58%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	93.98%	83.82%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.11%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.04%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	88.94%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.83%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.46%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.05%	85.00%
CHEMBL242	Q92731	Estrogen receptor beta	88.03%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.95%	99.17%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.38%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.87%	93.10%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	85.62%	97.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.42%	90.71%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	83.74%	94.67%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	83.74%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	83.68%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.54%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.49%	89.50%
CHEMBL1255126	O15151	Protein Mdm4	82.82%	90.20%
CHEMBL236	P41143	Delta opioid receptor	82.67%	99.35%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.02%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.44%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.14%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163004158
• LOTUS: LTS0064243
• wikiData: Q104667578