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2-[[2-[[1-[14-Chloro-10-(dimethylamino)-3-ethyl-11,15-dihydroxy-3-methyl-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid

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 6bdf1bad-27cd-4d90-bf85-544684f148ab
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[2-[[1-[14-chloro-10-(dimethylamino)-3-ethyl-11,15-dihydroxy-3-methyl-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H47ClN6O12/c1-9-18(5)26(33(51)39-21(36(54)55)16-24(45)46)41-31(49)22-12-11-13-44(22)35(53)30-37(6,10-2)56-23-15-19(14-20(38)29(23)48)28(47)27(43(7)8)34(52)40-25(17(3)4)32(50)42-30/h11-12,14-16,22,25,27-28,30,47-48H,3,9-10,13H2,1-2,4-8H3,(H,39,51)(H,40,52)(H,41,49)(H,42,50)(H,45,46)(H,54,55)
InChI Key YKJILBFISDHBLQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47ClN6O12
Molecular Weight 803.30 g/mol
Exact Mass 802.2940486 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.85
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-[[1-[14-Chloro-10-(dimethylamino)-3-ethyl-11,15-dihydroxy-3-methyl-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8567 85.67%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4616 46.16%
OATP2B1 inhibitior - 0.5735 57.35%
OATP1B1 inhibitior + 0.7955 79.55%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8108 81.08%
P-glycoprotein inhibitior + 0.7496 74.96%
P-glycoprotein substrate + 0.7611 76.11%
CYP3A4 substrate + 0.7346 73.46%
CYP2C9 substrate - 0.8043 80.43%
CYP2D6 substrate - 0.8305 83.05%
CYP3A4 inhibition - 0.8360 83.60%
CYP2C9 inhibition - 0.7905 79.05%
CYP2C19 inhibition - 0.7080 70.80%
CYP2D6 inhibition - 0.8729 87.29%
CYP1A2 inhibition - 0.8108 81.08%
CYP2C8 inhibition + 0.7768 77.68%
CYP inhibitory promiscuity - 0.7594 75.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7238 72.38%
Carcinogenicity (trinary) Non-required 0.4821 48.21%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.7562 75.62%
Skin corrosion - 0.9151 91.51%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3882 38.82%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6306 63.06%
skin sensitisation - 0.8308 83.08%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5158 51.58%
Acute Oral Toxicity (c) III 0.6017 60.17%
Estrogen receptor binding + 0.8172 81.72%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding + 0.6290 62.90%
Glucocorticoid receptor binding + 0.6472 64.72%
Aromatase binding + 0.6516 65.16%
PPAR gamma + 0.7493 74.93%
Honey bee toxicity - 0.7043 70.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.44% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 95.19% 92.29%
CHEMBL4208 P20618 Proteasome component C5 94.21% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.77% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.22% 89.34%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.91% 95.64%
CHEMBL255 P29275 Adenosine A2b receptor 90.12% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.11% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.85% 85.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.81% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.16% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.94% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.49% 80.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.49% 90.24%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.07% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.41% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.63% 100.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.34% 98.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.30% 90.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.99% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.35% 95.89%

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 163052623
LOTUS LTS0012317
wikiData Q104201791