N-[2-(2,2-dimethylchromen-6-yl)ethyl]-N-methylpyridine-3-carboxamide

Details

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Internal ID ca5e9608-0a2b-4d57-aa38-6542367170bf
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name N-[2-(2,2-dimethylchromen-6-yl)ethyl]-N-methylpyridine-3-carboxamide
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC(=C2)CCN(C)C(=O)C3=CN=CC=C3)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC(=C2)CCN(C)C(=O)C3=CN=CC=C3)C
InChI InChI=1S/C20H22N2O2/c1-20(2)10-8-16-13-15(6-7-18(16)24-20)9-12-22(3)19(23)17-5-4-11-21-14-17/h4-8,10-11,13-14H,9,12H2,1-3H3
InChI Key FKOJHJXAQLQTGL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H22N2O2
Molecular Weight 322.40 g/mol
Exact Mass 322.168127949 g/mol
Topological Polar Surface Area (TPSA) 42.40 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-(2,2-dimethylchromen-6-yl)ethyl]-N-methylpyridine-3-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9843 98.43%
Caco-2 + 0.7142 71.42%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6616 66.16%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.9053 90.53%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.9575 95.75%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5107 51.07%
CYP3A4 substrate + 0.6104 61.04%
CYP2C9 substrate - 0.5962 59.62%
CYP2D6 substrate - 0.8159 81.59%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.7396 73.96%
CYP2C19 inhibition - 0.8715 87.15%
CYP2D6 inhibition - 0.7826 78.26%
CYP1A2 inhibition + 0.5522 55.22%
CYP2C8 inhibition + 0.7829 78.29%
CYP inhibitory promiscuity - 0.6864 68.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6652 66.52%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9777 97.77%
Skin irritation - 0.7765 77.65%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8036 80.36%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8207 82.07%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8133 81.33%
Acute Oral Toxicity (c) III 0.5144 51.44%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding - 0.5998 59.98%
Thyroid receptor binding + 0.6275 62.75%
Glucocorticoid receptor binding + 0.6045 60.45%
Aromatase binding + 0.7804 78.04%
PPAR gamma - 0.5874 58.74%
Honey bee toxicity - 0.8730 87.30%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.6810 68.10%

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 96.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.87% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.32% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.71% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 90.03% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.56% 99.17%
CHEMBL2535 P11166 Glucose transporter 87.97% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.87% 89.67%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.62% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.04% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.01% 89.34%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.95% 87.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.21% 89.44%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.14% 85.49%
CHEMBL4208 P20618 Proteasome component C5 82.11% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.31% 81.11%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.00% 93.81%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.04% 93.65%

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.
Amyris texana

Cross-Links

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PubChem 15693452
LOTUS LTS0048265
wikiData Q104996714