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2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3c8ae8b3-5ab5-4c2a-9c9d-edfcba149543
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(C(CCCCCCCCl)N)O
SMILES (Isomeric) CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H]([C@H](CCCCCCCCl)N)O
InChI InChI=1S/C45H67ClN6O10/c1-27(2)37(49-41(57)39(55)33(47)13-10-8-7-9-11-23-46)43(59)51(6)38(28(3)4)44(60)50(5)36(26-30-17-21-32(54)22-18-30)42(58)52-24-12-14-35(52)40(56)48-34(45(61)62)25-29-15-19-31(53)20-16-29/h15-22,27-28,33-39,53-55H,7-14,23-26,47H2,1-6H3,(H,48,56)(H,49,57)(H,61,62)/t33-,34?,35-,36-,37-,38-,39-/m0/s1
InChI Key GTUNZCVHPMEXMH-FVNMWOJCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H67ClN6O10
Molecular Weight 887.50 g/mol
Exact Mass 886.4607200 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6143 61.43%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5155 51.55%
OATP2B1 inhibitior - 0.5772 57.72%
OATP1B1 inhibitior + 0.8706 87.06%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9366 93.66%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.8356 83.56%
CYP3A4 substrate + 0.7331 73.31%
CYP2C9 substrate - 0.5966 59.66%
CYP2D6 substrate - 0.7804 78.04%
CYP3A4 inhibition - 0.5265 52.65%
CYP2C9 inhibition - 0.8425 84.25%
CYP2C19 inhibition - 0.7915 79.15%
CYP2D6 inhibition - 0.8543 85.43%
CYP1A2 inhibition - 0.8987 89.87%
CYP2C8 inhibition + 0.5714 57.14%
CYP inhibitory promiscuity - 0.8540 85.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6047 60.47%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3898 38.98%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5459 54.59%
skin sensitisation - 0.8781 87.81%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8162 81.62%
Acute Oral Toxicity (c) III 0.6318 63.18%
Estrogen receptor binding + 0.8468 84.68%
Androgen receptor binding + 0.7216 72.16%
Thyroid receptor binding + 0.5892 58.92%
Glucocorticoid receptor binding + 0.6079 60.79%
Aromatase binding + 0.5370 53.70%
PPAR gamma + 0.7844 78.44%
Honey bee toxicity - 0.7876 78.76%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5605 56.05%
Fish aquatic toxicity + 0.9462 94.62%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.82% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.49% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.24% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 98.48% 100.00%
CHEMBL3837 P07711 Cathepsin L 97.91% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.71% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.80% 99.17%
CHEMBL4123 P30989 Neurotensin receptor 1 94.93% 96.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.79% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.36% 93.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.67% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.55% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.15% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.14% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.86% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.58% 95.89%
CHEMBL1978 P11511 Cytochrome P450 19A1 92.06% 91.76%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.76% 98.24%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.42% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.31% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.30% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.19% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 88.91% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.56% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.45% 91.19%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.42% 93.99%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.34% 82.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.94% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.47% 100.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 86.57% 95.52%
CHEMBL249 P25103 Neurokinin 1 receptor 86.54% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.50% 96.47%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.44% 89.67%
CHEMBL1255126 O15151 Protein Mdm4 85.22% 90.20%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.83% 96.03%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.62% 97.23%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.53% 95.34%
CHEMBL4040 P28482 MAP kinase ERK2 84.40% 83.82%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.38% 94.33%
CHEMBL4208 P20618 Proteasome component C5 84.25% 90.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.07% 97.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.79% 95.00%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 83.46% 92.86%
CHEMBL233 P35372 Mu opioid receptor 82.91% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.90% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 82.82% 90.17%
CHEMBL4072 P07858 Cathepsin B 82.32% 93.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.74% 94.66%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.44% 96.37%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.22% 88.56%
CHEMBL237 P41145 Kappa opioid receptor 80.19% 98.10%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163187794
LOTUS LTS0047421
wikiData Q104203242