PlantaeDB Logo
Login Sign-up

N-[1-(10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide

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

Top
Internal ID 38e8bcbb-71a4-476e-8c35-ac0454f1680a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[1-(10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H47N5O5/c1-7-23(4)30(39(5)6)33(42)38-29(22(2)3)35(44)40-20-18-28-31(40)34(43)37-27(21-25-11-9-8-10-12-25)32(41)36-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31H,7,18,20-21H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)
InChI Key WUCBFSOLOVAHQC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H47N5O5
Molecular Weight 617.80 g/mol
Exact Mass 617.35771962 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[1-(10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9201 92.01%
Caco-2 - 0.8074 80.74%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5571 55.71%
OATP2B1 inhibitior + 0.7190 71.90%
OATP1B1 inhibitior + 0.8404 84.04%
OATP1B3 inhibitior + 0.9118 91.18%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9259 92.59%
P-glycoprotein inhibitior + 0.8456 84.56%
P-glycoprotein substrate + 0.8471 84.71%
CYP3A4 substrate + 0.6968 69.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition + 0.7361 73.61%
CYP2C9 inhibition - 0.8648 86.48%
CYP2C19 inhibition - 0.8507 85.07%
CYP2D6 inhibition - 0.8753 87.53%
CYP1A2 inhibition - 0.8539 85.39%
CYP2C8 inhibition - 0.5766 57.66%
CYP inhibitory promiscuity - 0.8871 88.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5359 53.59%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9506 95.06%
Skin irritation - 0.7928 79.28%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7969 79.69%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.7179 71.79%
skin sensitisation - 0.8830 88.30%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7309 73.09%
Acute Oral Toxicity (c) III 0.6591 65.91%
Estrogen receptor binding + 0.7713 77.13%
Androgen receptor binding + 0.6859 68.59%
Thyroid receptor binding + 0.5955 59.55%
Glucocorticoid receptor binding + 0.7328 73.28%
Aromatase binding - 0.4870 48.70%
PPAR gamma + 0.7562 75.62%
Honey bee toxicity - 0.8624 86.24%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8931 89.31%

Targets

Top

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 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.04% 96.61%
CHEMBL4072 P07858 Cathepsin B 97.10% 93.67%
CHEMBL204 P00734 Thrombin 96.37% 96.01%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.95% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.66% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.06% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.27% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.96% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.98% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 89.45% 90.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.87% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.86% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.59% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.83% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.59% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.99% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 85.53% 91.19%
CHEMBL2327 P21452 Neurokinin 2 receptor 85.29% 98.89%
CHEMBL255 P29275 Adenosine A2b receptor 84.74% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.49% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.40% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.16% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.79% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.68% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.31% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 81.79% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.61% 97.09%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.39% 95.48%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.12% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.06% 88.56%

Plants that contains it

Top
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

Top
PubChem 73198322
LOTUS LTS0268402
wikiData Q105312957