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(2S)-2-(dimethylamino)-N-[(3S,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-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-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 362251a4-1651-4ed6-80f3-c3f6c4256e5d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-(dimethylamino)-N-[(3S,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-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-phenylpropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H41N5O4/c1-23(2)33-32(40-35(43)31(41(3)4)20-25-10-6-5-7-11-25)36(44)39-30(21-26-22-38-29-13-9-8-12-28(26)29)34(42)37-19-18-24-14-16-27(45-33)17-15-24/h5-19,22-23,30-33,38H,20-21H2,1-4H3,(H,37,42)(H,39,44)(H,40,43)/b19-18-/t30-,31-,32-,33-/m0/s1
InChI Key VLIMIPZMVDYYFR-FBMOLHIYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H41N5O4
Molecular Weight 607.70 g/mol
Exact Mass 607.31585481 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-(dimethylamino)-N-[(3S,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-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-phenylpropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9678 96.78%
Caco-2 - 0.7706 77.06%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4433 44.33%
OATP2B1 inhibitior - 0.7107 71.07%
OATP1B1 inhibitior + 0.8774 87.74%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.6504 65.04%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.8752 87.52%
P-glycoprotein substrate + 0.7578 75.78%
CYP3A4 substrate + 0.6995 69.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7449 74.49%
CYP3A4 inhibition + 0.6439 64.39%
CYP2C9 inhibition - 0.8559 85.59%
CYP2C19 inhibition - 0.7570 75.70%
CYP2D6 inhibition - 0.8387 83.87%
CYP1A2 inhibition - 0.7787 77.87%
CYP2C8 inhibition + 0.4685 46.85%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5179 51.79%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9548 95.48%
Skin irritation - 0.7903 79.03%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8827 88.27%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5114 51.14%
skin sensitisation - 0.8789 87.89%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6865 68.65%
Acute Oral Toxicity (c) III 0.6366 63.66%
Estrogen receptor binding + 0.6905 69.05%
Androgen receptor binding + 0.7021 70.21%
Thyroid receptor binding + 0.6226 62.26%
Glucocorticoid receptor binding + 0.7690 76.90%
Aromatase binding - 0.5128 51.28%
PPAR gamma + 0.7788 77.88%
Honey bee toxicity - 0.7863 78.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5749 57.49%
Fish aquatic toxicity + 0.9260 92.60%

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 99.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL3837 P07711 Cathepsin L 96.63% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 96.52% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.13% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.26% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 93.63% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.35% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.03% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.15% 88.56%
CHEMBL1255126 O15151 Protein Mdm4 90.91% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.20% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.76% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.38% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.23% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.74% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.23% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 85.06% 94.73%
CHEMBL2535 P11166 Glucose transporter 84.49% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.44% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.38% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.46% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.14% 83.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.64% 95.56%

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 chamaedrys

Cross-Links

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PubChem 163106307
LOTUS LTS0123865
wikiData Q105288432