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Benzenepropanamide, alpha-(dimethylamino)-N-[2-methyl-1-[[3,3a,11,12,13,14,15,15a-octahydro-13-(1-methylpropyl)-12,15-dioxo-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]butyl]-

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 14f638f7-f6d3-41df-bab0-2768699a789b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[1-[(13Z)-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]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C
SMILES (Isomeric) CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C
InChI InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18-
InChI Key VNEXXKFUERBRNG-ZZEZOPTASA-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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Benzenepropanamide, .alpha.-(dimethylamino)-N-[2-methyl-1-[[3,3a,11,12,13,14,15,15a-octahydro-13-(1-methylpropyl)-12,15-dioxo-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]butyl]-
VNEXXKFUERBRNG-ZZEZOPTASA-N
NSC218487
NSC-218487

2D Structure

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2D Structure of Benzenepropanamide, alpha-(dimethylamino)-N-[2-methyl-1-[[3,3a,11,12,13,14,15,15a-octahydro-13-(1-methylpropyl)-12,15-dioxo-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]butyl]-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9427 94.27%
Caco-2 - 0.8048 80.48%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5649 56.49%
OATP2B1 inhibitior + 0.7110 71.10%
OATP1B1 inhibitior + 0.8416 84.16%
OATP1B3 inhibitior + 0.9146 91.46%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9463 94.63%
P-glycoprotein inhibitior + 0.8640 86.40%
P-glycoprotein substrate + 0.8244 82.44%
CYP3A4 substrate + 0.6986 69.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition + 0.6189 61.89%
CYP2C9 inhibition - 0.8858 88.58%
CYP2C19 inhibition - 0.8510 85.10%
CYP2D6 inhibition - 0.8884 88.84%
CYP1A2 inhibition - 0.8797 87.97%
CYP2C8 inhibition + 0.4821 48.21%
CYP inhibitory promiscuity - 0.8984 89.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5756 57.56%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9469 94.69%
Skin irritation - 0.7879 78.79%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8289 82.89%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.7292 72.92%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4574 45.74%
Acute Oral Toxicity (c) III 0.6721 67.21%
Estrogen receptor binding + 0.7144 71.44%
Androgen receptor binding + 0.6678 66.78%
Thyroid receptor binding + 0.5607 56.07%
Glucocorticoid receptor binding + 0.7595 75.95%
Aromatase binding + 0.5550 55.50%
PPAR gamma + 0.7813 78.13%
Honey bee toxicity - 0.8380 83.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9476 94.76%

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 99.81% 98.95%
CHEMBL4072 P07858 Cathepsin B 99.51% 93.67%
CHEMBL3837 P07711 Cathepsin L 99.25% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.99% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.58% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.57% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.60% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.34% 98.33%
CHEMBL4208 P20618 Proteasome component C5 89.42% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.83% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.68% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.99% 94.66%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.75% 93.03%
CHEMBL204 P00734 Thrombin 87.49% 96.01%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.73% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.47% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.29% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.42% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 83.42% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.18% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 83.09% 100.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 83.09% 95.48%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.59% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.13% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.98% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.89% 99.23%

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.
Ziziphus jujuba

Cross-Links

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PubChem 5318120
NPASS NPC212848
LOTUS LTS0178244
wikiData Q105289569