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N-[8a-hydroxy-2,8-dimethyl-5-(2-methylpropyl)-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-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 b22c7033-eff4-4a87-b099-e38c2557fe31
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name N-[8a-hydroxy-2,8-dimethyl-5-(2-methylpropyl)-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES (Canonical) CC1C2(N(C(C(=O)N1)CC(C)C)C(=O)C(O2)(C)NC(=O)C3CN(C4CC5=CNC6=CC=CC(=C56)C4=C3)C)O
SMILES (Isomeric) CC1C2(N(C(C(=O)N1)CC(C)C)C(=O)C(O2)(C)NC(=O)C3CN(C4CC5=CNC6=CC=CC(=C56)C4=C3)C)O
InChI InChI=1S/C28H35N5O5/c1-14(2)9-22-25(35)30-15(3)28(37)33(22)26(36)27(4,38-28)31-24(34)17-10-19-18-7-6-8-20-23(18)16(12-29-20)11-21(19)32(5)13-17/h6-8,10,12,14-15,17,21-22,29,37H,9,11,13H2,1-5H3,(H,30,35)(H,31,34)
InChI Key JUCIBGILHVUKSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H35N5O5
Molecular Weight 521.60 g/mol
Exact Mass 521.26381923 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.31
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[8a-hydroxy-2,8-dimethyl-5-(2-methylpropyl)-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8908 89.08%
Caco-2 - 0.8087 80.87%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Nucleus 0.3389 33.89%
OATP2B1 inhibitior - 0.7089 70.89%
OATP1B1 inhibitior + 0.8560 85.60%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior + 0.9967 99.67%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7832 78.32%
P-glycoprotein inhibitior + 0.7271 72.71%
P-glycoprotein substrate + 0.8203 82.03%
CYP3A4 substrate + 0.7831 78.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition + 0.5940 59.40%
CYP2C9 inhibition - 0.9073 90.73%
CYP2C19 inhibition - 0.7359 73.59%
CYP2D6 inhibition - 0.9004 90.04%
CYP1A2 inhibition + 0.6842 68.42%
CYP2C8 inhibition + 0.5704 57.04%
CYP inhibitory promiscuity - 0.7997 79.97%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5207 52.07%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9684 96.84%
Skin irritation - 0.7481 74.81%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4177 41.77%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.7895 78.95%
skin sensitisation - 0.8567 85.67%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8130 81.30%
Acute Oral Toxicity (c) III 0.5634 56.34%
Estrogen receptor binding + 0.7426 74.26%
Androgen receptor binding + 0.8250 82.50%
Thyroid receptor binding + 0.6042 60.42%
Glucocorticoid receptor binding + 0.7678 76.78%
Aromatase binding + 0.6883 68.83%
PPAR gamma + 0.7536 75.36%
Honey bee toxicity - 0.7801 78.01%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9893 98.93%

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 99.60% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.90% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.02% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.36% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.21% 88.56%
CHEMBL4073 P09237 Matrix metalloproteinase 7 91.93% 97.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.79% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 91.19% 91.49%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.13% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.66% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.54% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.18% 85.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.08% 82.69%
CHEMBL2535 P11166 Glucose transporter 87.51% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.96% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.61% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 86.30% 95.62%
CHEMBL4040 P28482 MAP kinase ERK2 85.34% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.99% 90.08%
CHEMBL5028 O14672 ADAM10 83.67% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.07% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.62% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.01% 94.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.42% 98.33%
CHEMBL4805 Q99572 P2X purinoceptor 7 81.20% 97.50%
CHEMBL3837 P07711 Cathepsin L 81.19% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 80.62% 90.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.27% 88.42%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.08% 97.64%

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.
There are no matching plants.

Cross-Links

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PubChem 14753571
LOTUS LTS0229512
wikiData Q104169865