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[(4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl] 1-methyl-2,7-naphthyridine-4-carboxylate

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 8f0a73dc-dbb0-4fac-a8ab-4dfbd02fff19
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines > Naphthyridine carboxylic acids and derivatives
IUPAC Name [(4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl] 1-methyl-2,7-naphthyridine-4-carboxylate
SMILES (Canonical) CC1C(CC2C1CNC=C2C(=O)OC)OC(=O)C3=CN=C(C4=C3C=CN=C4)C
SMILES (Isomeric) C[C@H]1[C@H](C[C@H]2[C@@H]1CNC=C2C(=O)OC)OC(=O)C3=CN=C(C4=C3C=CN=C4)C
InChI InChI=1S/C21H23N3O4/c1-11-15-7-23-9-17(20(25)27-3)14(15)6-19(11)28-21(26)18-10-24-12(2)16-8-22-5-4-13(16)18/h4-5,8-11,14-15,19,23H,6-7H2,1-3H3/t11-,14+,15-,19+/m1/s1
InChI Key UUUVDTPLNZNLMK-CEMCJKAASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H23N3O4
Molecular Weight 381.40 g/mol
Exact Mass 381.16885622 g/mol
Topological Polar Surface Area (TPSA) 90.40 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl] 1-methyl-2,7-naphthyridine-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9621 96.21%
Caco-2 - 0.5395 53.95%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7745 77.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8966 89.66%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8287 82.87%
P-glycoprotein inhibitior + 0.7693 76.93%
P-glycoprotein substrate + 0.5278 52.78%
CYP3A4 substrate + 0.6582 65.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.7761 77.61%
CYP2C9 inhibition - 0.6268 62.68%
CYP2C19 inhibition - 0.6371 63.71%
CYP2D6 inhibition - 0.8167 81.67%
CYP1A2 inhibition + 0.5651 56.51%
CYP2C8 inhibition + 0.8309 83.09%
CYP inhibitory promiscuity + 0.5400 54.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5831 58.31%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9759 97.59%
Skin irritation - 0.7835 78.35%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition + 0.9018 90.18%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6585 65.85%
skin sensitisation - 0.8699 86.99%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8665 86.65%
Acute Oral Toxicity (c) III 0.6032 60.32%
Estrogen receptor binding + 0.7177 71.77%
Androgen receptor binding + 0.6475 64.75%
Thyroid receptor binding + 0.6875 68.75%
Glucocorticoid receptor binding + 0.7108 71.08%
Aromatase binding - 0.5378 53.78%
PPAR gamma - 0.5674 56.74%
Honey bee toxicity - 0.8190 81.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9557 95.57%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.13% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 91.17% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.54% 85.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.23% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.98% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.15% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.55% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.42% 99.23%
CHEMBL4208 P20618 Proteasome component C5 86.64% 90.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 86.51% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 86.38% 94.73%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.22% 98.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.08% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.12% 86.33%
CHEMBL2535 P11166 Glucose transporter 85.00% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.04% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.85% 99.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.14% 97.53%
CHEMBL255 P29275 Adenosine A2b receptor 82.66% 98.59%
CHEMBL1914 P06276 Butyrylcholinesterase 81.36% 95.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.28% 91.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.21% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.09% 95.50%

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.
Scaevola racemigera

Cross-Links

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PubChem 23242623
LOTUS LTS0206551
wikiData Q105279612