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N-{1-[10-(butan-2-yl)-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropanamide

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 4f678dae-37f8-4afb-bdc3-b7e3e9382d1f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[1-[(13Z)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N(C)C)OC
SMILES (Isomeric) CCC(C)C1C(=O)N/C=C\C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N(C)C)OC
InChI InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16-
InChI Key YTPWZBXRZAQHQB-VLGSPTGOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51N5O6
Molecular Weight 661.80 g/mol
Exact Mass 661.38393436 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-{1-[10-(butan-2-yl)-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9734 97.34%
Caco-2 - 0.8060 80.60%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5720 57.20%
OATP2B1 inhibitior + 0.5769 57.69%
OATP1B1 inhibitior + 0.8514 85.14%
OATP1B3 inhibitior + 0.9074 90.74%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9763 97.63%
P-glycoprotein inhibitior + 0.8657 86.57%
P-glycoprotein substrate + 0.8504 85.04%
CYP3A4 substrate + 0.7285 72.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition + 0.7541 75.41%
CYP2C9 inhibition - 0.8363 83.63%
CYP2C19 inhibition - 0.7938 79.38%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.8891 88.91%
CYP2C8 inhibition + 0.6280 62.80%
CYP inhibitory promiscuity - 0.8522 85.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5860 58.60%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9416 94.16%
Skin irritation - 0.7885 78.85%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7180 71.80%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6927 69.27%
skin sensitisation - 0.8888 88.88%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7686 76.86%
Acute Oral Toxicity (c) III 0.6638 66.38%
Estrogen receptor binding + 0.7885 78.85%
Androgen receptor binding + 0.7138 71.38%
Thyroid receptor binding + 0.6044 60.44%
Glucocorticoid receptor binding + 0.7611 76.11%
Aromatase binding + 0.5824 58.24%
PPAR gamma + 0.7935 79.35%
Honey bee toxicity - 0.7541 75.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5451 54.51%
Fish aquatic toxicity + 0.9707 97.07%

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 99.85% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.19% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.73% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.50% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.42% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.29% 85.14%
CHEMBL4072 P07858 Cathepsin B 94.02% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.60% 97.64%
CHEMBL4208 P20618 Proteasome component C5 92.98% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.39% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 92.39% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.35% 93.00%
CHEMBL220 P22303 Acetylcholinesterase 90.61% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.39% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.00% 98.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.17% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.41% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.89% 97.09%
CHEMBL2535 P11166 Glucose transporter 85.80% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.15% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.90% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 83.21% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.11% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.99% 93.56%
CHEMBL5028 O14672 ADAM10 82.88% 97.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.84% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.54% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.21% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.93% 93.03%
CHEMBL209 P07477 Trypsin I 80.16% 90.00%

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.
Ziziphus mucronata

Cross-Links

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PubChem 16058117
LOTUS LTS0160386
wikiData Q105361852