(4-Methoxycarbonyl-7-methyl-1-oxo-2,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-6-yl) 1-methyl-2,7-naphthyridine-4-carboxylate

Details

• Internal ID: 50c7a055-dc98-4bd7-8207-4b2d119bfab0
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines > Naphthyridine carboxylic acids and derivatives
• IUPAC Name: (4-methoxycarbonyl-7-methyl-1-oxo-2,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-6-yl) 1-methyl-2,7-naphthyridine-4-carboxylate
• SMILES (Canonical): CC1C(CC2C1C(=O)NC=C2C(=O)OC)OC(=O)C3=CN=C(C4=C3C=CN=C4)C
• SMILES (Isomeric): CC1C(CC2C1C(=O)NC=C2C(=O)OC)OC(=O)C3=CN=C(C4=C3C=CN=C4)C
• InChI: InChI=1S/C21H21N3O5/c1-10-17(6-13-16(20(26)28-3)9-24-19(25)18(10)13)29-21(27)15-8-23-11(2)14-7-22-5-4-12(14)15/h4-5,7-10,13,17-18H,6H2,1-3H3,(H,24,25)
• InChI Key: OQNGKOGIIJKTDE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₁N₃O₅
• Molecular Weight: 395.40 g/mol
• Exact Mass: 395.14812078 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	-	0.5509	55.09%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5798	57.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8295	82.95%
P-glycoprotein inhibitior	+	0.7482	74.82%
P-glycoprotein substrate	+	0.5988	59.88%
CYP3A4 substrate	+	0.6501	65.01%
CYP2C9 substrate	-	0.5865	58.65%
CYP2D6 substrate	-	0.9047	90.47%
CYP3A4 inhibition	-	0.7001	70.01%
CYP2C9 inhibition	+	0.5626	56.26%
CYP2C19 inhibition	-	0.5524	55.24%
CYP2D6 inhibition	-	0.9128	91.28%
CYP1A2 inhibition	-	0.5920	59.20%
CYP2C8 inhibition	+	0.8086	80.86%
CYP inhibitory promiscuity	+	0.7805	78.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4516	45.16%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9786	97.86%
Skin irritation	-	0.8175	81.75%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8741	87.41%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5960	59.60%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7290	72.90%
Acute Oral Toxicity (c)	III	0.5433	54.33%
Estrogen receptor binding	+	0.6656	66.56%
Androgen receptor binding	+	0.6563	65.63%
Thyroid receptor binding	+	0.6751	67.51%
Glucocorticoid receptor binding	+	0.7176	71.76%
Aromatase binding	-	0.6254	62.54%
PPAR gamma	-	0.5397	53.97%
Honey bee toxicity	-	0.8203	82.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8838	88.38%

Targets

Proven Targets:

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	96.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.70%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	94.29%	97.79%
CHEMBL4208	P20618	Proteasome component C5	91.56%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.68%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	89.86%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.39%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.79%	94.00%
CHEMBL2535	P11166	Glucose transporter	88.46%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.06%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	87.56%	98.59%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.46%	93.65%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.23%	95.50%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.45%	98.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.69%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.51%	97.09%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	84.40%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.86%	96.00%
CHEMBL202	P00374	Dihydrofolate reductase	82.66%	89.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.08%	86.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.55%	97.53%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.70%	94.33%

Plants that contains it

• Scaevola racemigera

Cross-Links

• PubChem: 13857106
• LOTUS: LTS0124442
• wikiData: Q105197042