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2-(dimethylamino)-N-[7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide

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 57f57139-50d5-46e8-adaf-336a689dab6e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-(dimethylamino)-N-[7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide
SMILES (Canonical) CC(C)C1C(C(=O)NC(C(=O)NC=CC2=CC=C(O1)C=C2)CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)N(C)C
SMILES (Isomeric) CC(C)C1C(C(=O)NC(C(=O)NC=CC2=CC=C(O1)C=C2)CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)N(C)C
InChI InChI=1S/C30H40N4O5/c1-18(2)26(34(5)6)30(38)33-25-27(19(3)4)39-23-13-9-20(10-14-23)15-16-31-28(36)24(32-29(25)37)17-21-7-11-22(35)12-8-21/h7-16,18-19,24-27,35H,17H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)
InChI Key KFOPUFVKHIDUMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40N4O5
Molecular Weight 536.70 g/mol
Exact Mass 536.29987039 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(dimethylamino)-N-[7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9217 92.17%
Caco-2 - 0.7639 76.39%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6014 60.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8744 87.44%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9068 90.68%
BSEP inhibitior + 0.9397 93.97%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8009 80.09%
CYP3A4 substrate + 0.6493 64.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7342 73.42%
CYP3A4 inhibition + 0.6699 66.99%
CYP2C9 inhibition - 0.8865 88.65%
CYP2C19 inhibition - 0.7891 78.91%
CYP2D6 inhibition - 0.8668 86.68%
CYP1A2 inhibition - 0.7802 78.02%
CYP2C8 inhibition + 0.4671 46.71%
CYP inhibitory promiscuity - 0.8846 88.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5799 57.99%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9592 95.92%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6906 69.06%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5325 53.25%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5721 57.21%
Acute Oral Toxicity (c) III 0.6659 66.59%
Estrogen receptor binding + 0.6785 67.85%
Androgen receptor binding + 0.7047 70.47%
Thyroid receptor binding + 0.5609 56.09%
Glucocorticoid receptor binding + 0.7203 72.03%
Aromatase binding - 0.5382 53.82%
PPAR gamma + 0.7857 78.57%
Honey bee toxicity - 0.7970 79.70%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5249 52.49%
Fish aquatic toxicity + 0.8376 83.76%

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 98.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.69% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.08% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.27% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.98% 91.11%
CHEMBL3837 P07711 Cathepsin L 91.20% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.50% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.59% 90.93%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.18% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.63% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.34% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.15% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 84.10% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.33% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.35% 96.90%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.86% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.81% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.66% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 80.81% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.11% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.11% 95.64%

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.
Melochia tomentosa

Cross-Links

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PubChem 567831
LOTUS LTS0029548
wikiData Q105140500