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(3S,10S,13Z)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione

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 57700a15-e235-4076-b283-160a5e94630c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,10S,13Z)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)N(C)C
SMILES (Isomeric) CCC(C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN(C3C(=O)N1)C(=O)[C@H](CC4=CC=CC=C4)N(C)C
InChI InChI=1S/C30H38N4O4/c1-5-20(2)26-28(35)31-17-15-21-11-13-23(14-12-21)38-25-16-18-34(27(25)29(36)32-26)30(37)24(33(3)4)19-22-9-7-6-8-10-22/h6-15,17,20,24-27H,5,16,18-19H2,1-4H3,(H,31,35)(H,32,36)/b17-15-/t20?,24-,25-,26-,27?/m0/s1
InChI Key NHZHWPDWUVLKIB-OFSZBOEISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38N4O4
Molecular Weight 518.60 g/mol
Exact Mass 518.28930571 g/mol
Topological Polar Surface Area (TPSA) 91.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,10S,13Z)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9552 95.52%
Caco-2 - 0.6186 61.86%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6085 60.85%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8503 85.03%
OATP1B3 inhibitior + 0.9063 90.63%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9650 96.50%
P-glycoprotein inhibitior + 0.9206 92.06%
P-glycoprotein substrate + 0.7441 74.41%
CYP3A4 substrate + 0.6624 66.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7244 72.44%
CYP3A4 inhibition + 0.6380 63.80%
CYP2C9 inhibition - 0.8668 86.68%
CYP2C19 inhibition - 0.8211 82.11%
CYP2D6 inhibition - 0.8881 88.81%
CYP1A2 inhibition - 0.8992 89.92%
CYP2C8 inhibition - 0.6380 63.80%
CYP inhibitory promiscuity - 0.9010 90.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5815 58.15%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9786 97.86%
Skin irritation - 0.7893 78.93%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8657 86.57%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.7330 73.30%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6871 68.71%
Acute Oral Toxicity (c) III 0.6717 67.17%
Estrogen receptor binding + 0.6585 65.85%
Androgen receptor binding + 0.6741 67.41%
Thyroid receptor binding + 0.5506 55.06%
Glucocorticoid receptor binding + 0.7405 74.05%
Aromatase binding - 0.6022 60.22%
PPAR gamma + 0.7260 72.60%
Honey bee toxicity - 0.8603 86.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9694 96.94%

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 99.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.39% 90.17%
CHEMBL3837 P07711 Cathepsin L 97.06% 96.61%
CHEMBL4072 P07858 Cathepsin B 95.63% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.79% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.17% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.08% 93.00%
CHEMBL204 P00734 Thrombin 89.08% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.31% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.29% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.73% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.86% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.98% 95.89%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 83.69% 95.48%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.63% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.56% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.58% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.50% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.88% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.47% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162943387
LOTUS LTS0099764
wikiData Q105179684