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(1-Hydroxy-3-phenylpropan-2-yl) 3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

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 25590f46-a0f1-4a34-92cc-e6fce5e9343f
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (1-hydroxy-3-phenylpropan-2-yl) 3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
SMILES (Canonical) CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)OC(CC2=CC=CC=C2)CO)OC)OC)N(C)C(=O)C(C(C)CC)NC(=O)C(C(C)C)N(C)C
SMILES (Isomeric) CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)OC(CC2=CC=CC=C2)CO)OC)OC)N(C)C(=O)C(C(C)CC)NC(=O)C(C(C)C)N(C)C
InChI InChI=1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)
InChI Key SFXKEJBUVQPGJV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H70N4O8
Molecular Weight 747.00 g/mol
Exact Mass 746.51936520 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1-Hydroxy-3-phenylpropan-2-yl) 3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8844 88.44%
Caco-2 - 0.8347 83.47%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6202 62.02%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.8030 80.30%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8277 82.77%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate + 0.8489 84.89%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7490 74.90%
CYP3A4 inhibition - 0.7571 75.71%
CYP2C9 inhibition - 0.8530 85.30%
CYP2C19 inhibition - 0.7893 78.93%
CYP2D6 inhibition - 0.8805 88.05%
CYP1A2 inhibition - 0.9358 93.58%
CYP2C8 inhibition + 0.6006 60.06%
CYP inhibitory promiscuity - 0.9089 90.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6319 63.19%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.8163 81.63%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3758 37.58%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5535 55.35%
skin sensitisation - 0.8956 89.56%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7880 78.80%
Acute Oral Toxicity (c) III 0.6656 66.56%
Estrogen receptor binding + 0.7530 75.30%
Androgen receptor binding + 0.7117 71.17%
Thyroid receptor binding - 0.4943 49.43%
Glucocorticoid receptor binding + 0.7739 77.39%
Aromatase binding + 0.6243 62.43%
PPAR gamma + 0.7469 74.69%
Honey bee toxicity - 0.7256 72.56%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7442 74.42%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.23% 96.09%
CHEMBL3837 P07711 Cathepsin L 95.00% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.84% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.51% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.21% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.93% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.44% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 91.18% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.84% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.23% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.58% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.06% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.86% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.52% 97.09%
CHEMBL5028 O14672 ADAM10 84.54% 97.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.72% 99.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.01% 96.47%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.82% 100.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 81.09% 93.33%
CHEMBL2514 O95665 Neurotensin receptor 2 80.96% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.20% 97.64%
CHEMBL4208 P20618 Proteasome component C5 80.14% 90.00%

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 3963418
LOTUS LTS0075037
wikiData Q105252124