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[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2R)-1-[(3R,4R)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]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 cabc64f5-749e-4482-800e-a8de5ae19043
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2R)-1-[(3R,4R)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
SMILES (Canonical) CCC(C)C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(CC(=O)N1CCCC1C(C(C)C(=O)OC(CC2=CC=CC=C2)CO)OC)OC)N(C)C
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](CC(=O)N1CCC[C@@H]1[C@@H]([C@@H](C)C(=O)O[C@@H](CC2=CC=CC=C2)CO)OC)OC)C(C)C)N(C)C
InChI InChI=1S/C40H68N4O8/c1-13-27(6)36(42(8)9)38(47)41-34(25(2)3)39(48)43(10)35(26(4)5)32(50-11)23-33(46)44-21-17-20-31(44)37(51-12)28(7)40(49)52-30(24-45)22-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-32,34-37,45H,13,17,20-24H2,1-12H3,(H,41,47)/t27-,28+,30-,31+,32+,34-,35+,36-,37+/m0/s1
InChI Key LERBYHJLOKXDNI-JVAFCLMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68N4O8
Molecular Weight 733.00 g/mol
Exact Mass 732.50371514 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2R)-1-[(3R,4R)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]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 + 0.8049 80.49%
Caco-2 - 0.8346 83.46%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6168 61.68%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.8214 82.14%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.8030 80.30%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7838 78.38%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.8525 85.25%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7490 74.90%
CYP3A4 inhibition - 0.7462 74.62%
CYP2C9 inhibition - 0.8410 84.10%
CYP2C19 inhibition - 0.8045 80.45%
CYP2D6 inhibition - 0.8776 87.76%
CYP1A2 inhibition - 0.9383 93.83%
CYP2C8 inhibition + 0.5978 59.78%
CYP inhibitory promiscuity - 0.8638 86.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6316 63.16%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.8155 81.55%
Skin corrosion - 0.9334 93.34%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4439 44.39%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5232 52.32%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7582 75.82%
Acute Oral Toxicity (c) III 0.6624 66.24%
Estrogen receptor binding + 0.7433 74.33%
Androgen receptor binding + 0.7223 72.23%
Thyroid receptor binding - 0.4939 49.39%
Glucocorticoid receptor binding + 0.7619 76.19%
Aromatase binding + 0.6296 62.96%
PPAR gamma + 0.7407 74.07%
Honey bee toxicity - 0.7474 74.74%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7843 78.43%

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 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.23% 96.09%
CHEMBL3837 P07711 Cathepsin L 94.38% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.37% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.96% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.93% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.75% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 90.75% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.87% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.17% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.04% 91.19%
CHEMBL4072 P07858 Cathepsin B 87.03% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.71% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.64% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.44% 96.47%
CHEMBL4208 P20618 Proteasome component C5 86.07% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.87% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.61% 99.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.17% 97.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.05% 100.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 83.18% 93.33%
CHEMBL5028 O14672 ADAM10 81.32% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.24% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.14% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 81.06% 98.10%
CHEMBL2514 O95665 Neurotensin receptor 2 80.11% 100.00%

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 162974710
LOTUS LTS0212756
wikiData Q105150743