1-[2-[[2-[[10-Chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Details

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Internal ID debff9bb-a903-43df-8c90-409e34f9ef63
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 1-[2-[[2-[[10-chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical) CC(C)CC(C(=O)N1CCCC1C(=O)O)N(C)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(CCCCCCCCl)NC)O
SMILES (Isomeric) CC(C)CC(C(=O)N1CCCC1C(=O)O)N(C)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(CCCCCCCCl)NC)O
InChI InChI=1S/C32H51ClN4O7/c1-21(2)19-27(31(42)37-18-10-12-26(37)32(43)44)36(4)30(41)25(20-22-13-15-23(38)16-14-22)35-29(40)28(39)24(34-3)11-8-6-5-7-9-17-33/h13-16,21,24-28,34,38-39H,5-12,17-20H2,1-4H3,(H,35,40)(H,43,44)
InChI Key XKHYSDRFYVFNEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H51ClN4O7
Molecular Weight 639.20 g/mol
Exact Mass 638.3446277 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2-[[2-[[10-Chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5785 57.85%
Caco-2 - 0.8476 84.76%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5869 58.69%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.8775 87.75%
OATP1B3 inhibitior + 0.9213 92.13%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8562 85.62%
P-glycoprotein inhibitior + 0.7158 71.58%
P-glycoprotein substrate + 0.8429 84.29%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 0.6005 60.05%
CYP2D6 substrate - 0.7607 76.07%
CYP3A4 inhibition - 0.6560 65.60%
CYP2C9 inhibition - 0.8042 80.42%
CYP2C19 inhibition - 0.8062 80.62%
CYP2D6 inhibition - 0.8749 87.49%
CYP1A2 inhibition - 0.8909 89.09%
CYP2C8 inhibition + 0.5345 53.45%
CYP inhibitory promiscuity - 0.8874 88.74%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6292 62.92%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9375 93.75%
Skin irritation - 0.7646 76.46%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4045 40.45%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation - 0.8685 86.85%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6722 67.22%
Acute Oral Toxicity (c) III 0.6313 63.13%
Estrogen receptor binding + 0.7201 72.01%
Androgen receptor binding + 0.6883 68.83%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6203 62.03%
Aromatase binding + 0.5856 58.56%
PPAR gamma + 0.5903 59.03%
Honey bee toxicity - 0.8049 80.49%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5419 54.19%
Fish aquatic toxicity + 0.9440 94.40%

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 99.91% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.44% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 96.57% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.16% 98.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.88% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.71% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 94.66% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.40% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.25% 99.17%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 94.20% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.61% 95.89%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.60% 98.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.05% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.54% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 92.35% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.33% 95.89%
CHEMBL268 P43235 Cathepsin K 90.79% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.17% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.86% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.07% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.79% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.96% 97.14%
CHEMBL321 P14780 Matrix metalloproteinase 9 87.92% 92.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.15% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 87.09% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.09% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.79% 94.66%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 85.74% 95.52%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.59% 95.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.35% 95.34%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.14% 91.81%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.55% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.55% 97.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.26% 97.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.28% 85.00%
CHEMBL230 P35354 Cyclooxygenase-2 81.72% 89.63%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.66% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.23% 96.90%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.24% 99.18%

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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Cross-Links

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PubChem 163176324
LOTUS LTS0257797
wikiData Q104887545