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N-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-1-oxo-3-phenylpropan-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

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Internal ID 15cd88ec-883f-48f3-a503-6ec84c94e4c5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)CC)N(C)C
SMILES (Isomeric) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)CC)N(C)C
InChI InChI=1S/C36H49N5O5/c1-7-23(3)30-33(42)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)39-30)36(45)28(22-26-12-10-9-11-13-26)38-34(43)31(40(5)6)24(4)8-2/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)
InChI Key SXSYPGPJIROFOD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H49N5O5
Molecular Weight 631.80 g/mol
Exact Mass 631.37336968 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9386 93.86%
Caco-2 - 0.7989 79.89%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6070 60.70%
OATP2B1 inhibitior + 0.7155 71.55%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.9031 90.31%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9837 98.37%
P-glycoprotein inhibitior + 0.8690 86.90%
P-glycoprotein substrate + 0.8320 83.20%
CYP3A4 substrate + 0.6992 69.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition + 0.7284 72.84%
CYP2C9 inhibition - 0.8543 85.43%
CYP2C19 inhibition - 0.8305 83.05%
CYP2D6 inhibition - 0.8692 86.92%
CYP1A2 inhibition - 0.8791 87.91%
CYP2C8 inhibition - 0.5864 58.64%
CYP inhibitory promiscuity - 0.8964 89.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5436 54.36%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9463 94.63%
Skin irritation - 0.7931 79.31%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7570 75.70%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6929 69.29%
skin sensitisation - 0.8840 88.40%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5743 57.43%
Acute Oral Toxicity (c) III 0.6508 65.08%
Estrogen receptor binding + 0.7440 74.40%
Androgen receptor binding + 0.6786 67.86%
Thyroid receptor binding + 0.5918 59.18%
Glucocorticoid receptor binding + 0.7591 75.91%
Aromatase binding - 0.4921 49.21%
PPAR gamma + 0.7639 76.39%
Honey bee toxicity - 0.8150 81.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9355 93.55%

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
CHEMBL3837 P07711 Cathepsin L 99.85% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.83% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.15% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.33% 97.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.95% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.94% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.67% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.43% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.83% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.54% 96.47%
CHEMBL2327 P21452 Neurokinin 2 receptor 87.36% 98.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.92% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.89% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.40% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.62% 91.19%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.16% 94.66%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.11% 88.56%
CHEMBL1801 P00747 Plasminogen 84.95% 92.44%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 83.62% 95.48%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.49% 91.81%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.44% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.32% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.97% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.85% 90.00%
CHEMBL204 P00734 Thrombin 80.25% 96.01%
CHEMBL2514 O95665 Neurotensin receptor 2 80.18% 100.00%

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.
Paliurus hemsleyanus

Cross-Links

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PubChem 163073406
LOTUS LTS0270084
wikiData Q105263315