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1-[2-[[2-[(3-Amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic 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 b0a568aa-8281-4750-9a5c-18069e174ac2
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 1-[2-[[2-[(3-amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical) CCC(C)C(C(=O)N(C)C(CC(C)C)C(=O)N1CCCC1C(=O)O)NC(=O)C(C(CCCCCCC(Cl)Cl)N)O
SMILES (Isomeric) CCC(C)C(C(=O)N(C)C(CC(C)C)C(=O)N1CCCC1C(=O)O)NC(=O)C(C(CCCCCCC(Cl)Cl)N)O
InChI InChI=1S/C28H50Cl2N4O6/c1-6-18(4)23(32-25(36)24(35)19(31)12-9-7-8-10-14-22(29)30)27(38)33(5)21(16-17(2)3)26(37)34-15-11-13-20(34)28(39)40/h17-24,35H,6-16,31H2,1-5H3,(H,32,36)(H,39,40)
InChI Key JRCJKKSDWXJOMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H50Cl2N4O6
Molecular Weight 609.60 g/mol
Exact Mass 608.3107407 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2-[[2-[(3-Amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylpentanoyl]-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 + 0.7144 71.44%
Caco-2 - 0.8020 80.20%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5078 50.78%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.8973 89.73%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6837 68.37%
P-glycoprotein inhibitior + 0.6234 62.34%
P-glycoprotein substrate + 0.8017 80.17%
CYP3A4 substrate + 0.6795 67.95%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8016 80.16%
CYP3A4 inhibition - 0.7475 74.75%
CYP2C9 inhibition - 0.8457 84.57%
CYP2C19 inhibition - 0.7824 78.24%
CYP2D6 inhibition - 0.8966 89.66%
CYP1A2 inhibition - 0.8206 82.06%
CYP2C8 inhibition - 0.6870 68.70%
CYP inhibitory promiscuity - 0.9497 94.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6292 62.92%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9284 92.84%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.9120 91.20%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4228 42.28%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.7209 72.09%
skin sensitisation - 0.8619 86.19%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7866 78.66%
Acute Oral Toxicity (c) III 0.6303 63.03%
Estrogen receptor binding + 0.6655 66.55%
Androgen receptor binding + 0.6001 60.01%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6191 61.91%
Aromatase binding + 0.5763 57.63%
PPAR gamma + 0.5810 58.10%
Honey bee toxicity - 0.8647 86.47%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6776 67.76%
Fish aquatic toxicity + 0.8589 85.89%

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
CHEMBL3837 P07711 Cathepsin L 99.32% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.22% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 98.78% 98.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.71% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 98.50% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 97.98% 83.82%
CHEMBL204 P00734 Thrombin 97.70% 96.01%
CHEMBL2514 O95665 Neurotensin receptor 2 97.31% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.45% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.08% 93.56%
CHEMBL1978 P11511 Cytochrome P450 19A1 95.94% 91.76%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.53% 92.86%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 94.60% 95.52%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.36% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.30% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 94.10% 91.19%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.84% 94.66%
CHEMBL332 P03956 Matrix metalloproteinase-1 93.63% 94.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 93.38% 97.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 92.69% 97.86%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 92.55% 98.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.19% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.31% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.82% 96.47%
CHEMBL283 P08254 Matrix metalloproteinase 3 90.75% 97.29%
CHEMBL4072 P07858 Cathepsin B 90.66% 93.67%
CHEMBL274 P51681 C-C chemokine receptor type 5 90.62% 98.77%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.70% 97.29%
CHEMBL261 P00915 Carbonic anhydrase I 88.31% 96.76%
CHEMBL268 P43235 Cathepsin K 88.29% 96.85%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.91% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 87.84% 96.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.76% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.99% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.85% 93.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.77% 97.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.67% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.53% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.17% 95.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.01% 92.12%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 85.77% 97.43%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.34% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.29% 95.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.15% 97.09%
CHEMBL4581 P52732 Kinesin-like protein 1 83.94% 93.18%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.83% 99.18%
CHEMBL4123 P30989 Neurotensin receptor 1 83.83% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.83% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.72% 96.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.68% 97.64%
CHEMBL3691 Q13822 Autotaxin 83.49% 96.39%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.01% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.83% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.33% 95.89%
CHEMBL238 Q01959 Dopamine transporter 82.31% 95.88%
CHEMBL5028 O14672 ADAM10 82.14% 97.50%
CHEMBL236 P41143 Delta opioid receptor 81.96% 99.35%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.84% 97.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.94% 91.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.83% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.70% 97.14%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 80.39% 98.94%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.31% 96.37%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.22% 93.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 85183880
LOTUS LTS0038963
wikiData Q104169796