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10-butan-2-yl-6-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraene-8,11-dione

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 90184a9a-6d7b-4db7-918e-535fba47f9c8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 10-butan-2-yl-6-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraene-8,11-dione
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CNC5=CC=CC=C54)N(C)C
SMILES (Isomeric) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CNC5=CC=CC=C54)N(C)C
InChI InChI=1S/C32H39N5O4/c1-5-20(2)28-30(38)33-16-14-21-10-12-23(13-11-21)41-27-15-17-37(29(27)31(39)35-28)32(40)26(36(3)4)18-22-19-34-25-9-7-6-8-24(22)25/h6-14,16,19-20,26-29,34H,5,15,17-18H2,1-4H3,(H,33,38)(H,35,39)
InChI Key FVNFFLRFGDISJF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H39N5O4
Molecular Weight 557.70 g/mol
Exact Mass 557.30020474 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-butan-2-yl-6-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraene-8,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9626 96.26%
Caco-2 - 0.7077 70.77%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5911 59.11%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8570 85.70%
OATP1B3 inhibitior + 0.9079 90.79%
MATE1 inhibitior - 0.7695 76.95%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9744 97.44%
P-glycoprotein inhibitior + 0.9193 91.93%
P-glycoprotein substrate + 0.7755 77.55%
CYP3A4 substrate + 0.7054 70.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7514 75.14%
CYP3A4 inhibition + 0.7014 70.14%
CYP2C9 inhibition - 0.8463 84.63%
CYP2C19 inhibition - 0.7942 79.42%
CYP2D6 inhibition - 0.9007 90.07%
CYP1A2 inhibition - 0.8547 85.47%
CYP2C8 inhibition + 0.4895 48.95%
CYP inhibitory promiscuity - 0.8161 81.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5728 57.28%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9728 97.28%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8732 87.32%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7594 75.94%
Acute Oral Toxicity (c) III 0.6674 66.74%
Estrogen receptor binding + 0.7444 74.44%
Androgen receptor binding + 0.6770 67.70%
Thyroid receptor binding + 0.6373 63.73%
Glucocorticoid receptor binding + 0.7609 76.09%
Aromatase binding - 0.5298 52.98%
PPAR gamma + 0.7415 74.15%
Honey bee toxicity - 0.7940 79.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6149 61.49%
Fish aquatic toxicity + 0.9544 95.44%

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 99.10% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.99% 96.61%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.84% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.32% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.03% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.74% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.65% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 91.82% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 91.48% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.11% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.45% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.57% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.84% 92.62%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.44% 98.33%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.70% 90.71%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.28% 97.56%
CHEMBL204 P00734 Thrombin 85.93% 96.01%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.13% 92.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.56% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.52% 96.31%
CHEMBL261 P00915 Carbonic anhydrase I 84.50% 96.76%
CHEMBL1949 P62937 Cyclophilin A 82.66% 98.57%
CHEMBL4208 P20618 Proteasome component C5 82.61% 90.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.35% 93.65%
CHEMBL221 P23219 Cyclooxygenase-1 82.05% 90.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.50% 93.99%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.41% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.70% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 80.60% 91.19%

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.
Paliurus hemsleyanus

Cross-Links

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PubChem 75996001
LOTUS LTS0242574
wikiData Q105002563