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(2R)-N-[(3R,4R,7R,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

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 7c9d17fe-e513-4ba8-a5b5-8c2307e2281c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R)-N-[(3R,4R,7R,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILES (Canonical) CN(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC3C(OC4=CC=C(C=C4)C=CNC(=O)C(NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6
SMILES (Isomeric) CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@@H]2C(=O)N[C@@H]3[C@H](OC4=CC=C(C=C4)/C=C\NC(=O)[C@H](NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6
InChI InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/b25-24-/t34-,35-,36+,37-,38-/m1/s1
InChI Key WQGSMNQYDWWZGF-GIAQGFJGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H45N5O5
Molecular Weight 699.80 g/mol
Exact Mass 699.34206955 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-N-[(3R,4R,7R,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9563 95.63%
Caco-2 - 0.8346 83.46%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6729 67.29%
OATP2B1 inhibitior + 0.7057 70.57%
OATP1B1 inhibitior + 0.8436 84.36%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9603 96.03%
P-glycoprotein inhibitior + 0.8744 87.44%
P-glycoprotein substrate + 0.7617 76.17%
CYP3A4 substrate + 0.6989 69.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7118 71.18%
CYP3A4 inhibition - 0.5691 56.91%
CYP2C9 inhibition - 0.8487 84.87%
CYP2C19 inhibition - 0.8250 82.50%
CYP2D6 inhibition - 0.8359 83.59%
CYP1A2 inhibition - 0.8921 89.21%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8341 83.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6155 61.55%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9424 94.24%
Skin irritation - 0.7749 77.49%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8503 85.03%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8800 88.00%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6083 60.83%
Acute Oral Toxicity (c) III 0.6636 66.36%
Estrogen receptor binding + 0.7758 77.58%
Androgen receptor binding + 0.6790 67.90%
Thyroid receptor binding + 0.5798 57.98%
Glucocorticoid receptor binding + 0.7361 73.61%
Aromatase binding - 0.5259 52.59%
PPAR gamma + 0.7899 78.99%
Honey bee toxicity - 0.8617 86.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9842 98.42%

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 99.37% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 98.31% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 98.22% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.09% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL204 P00734 Thrombin 96.51% 96.01%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.69% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 92.73% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.24% 97.09%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.03% 98.24%
CHEMBL2327 P21452 Neurokinin 2 receptor 89.68% 98.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.63% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.23% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.81% 99.23%
CHEMBL3837 P07711 Cathepsin L 88.21% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.23% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.84% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 84.36% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.59% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.08% 85.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.89% 88.56%
CHEMBL4208 P20618 Proteasome component C5 80.66% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.62% 99.17%

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 pyramidata

Cross-Links

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PubChem 163188620
LOTUS LTS0027378
wikiData Q105310710