3-Ethyl-11-hydroxy-5-oxa-8,18-diazapentacyclo[9.7.1.13,8.04,6.012,17]icosa-1(18),12,14,16-tetraen-19-one

Details

• Internal ID: 5f2867ff-0d9d-4cdc-9b1f-37455c0b0f48
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: 3-ethyl-11-hydroxy-5-oxa-8,18-diazapentacyclo[9.7.1.13,8.04,6.012,17]icosa-1(18),12,14,16-tetraen-19-one
• InChI: InChI=1S/C19H22N2O3/c1-2-18-9-14-16(22)19(23,12-5-3-4-6-13(12)20-14)7-8-21(11-18)10-15-17(18)24-15/h3-6,15,17,23H,2,7-11H2,1H3
• InChI Key: JYOSOFOPWRUQKW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₂O₃
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.16304257 g/mol
• Topological Polar Surface Area (TPSA): 65.40 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9662	96.62%
Caco-2	+	0.7802	78.02%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4979	49.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9124	91.24%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5870	58.70%
P-glycoprotein inhibitior	-	0.6918	69.18%
P-glycoprotein substrate	-	0.5531	55.31%
CYP3A4 substrate	+	0.6658	66.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6641	66.41%
CYP3A4 inhibition	+	0.5912	59.12%
CYP2C9 inhibition	-	0.8252	82.52%
CYP2C19 inhibition	-	0.7435	74.35%
CYP2D6 inhibition	-	0.7409	74.09%
CYP1A2 inhibition	-	0.7151	71.51%
CYP2C8 inhibition	-	0.7408	74.08%
CYP inhibitory promiscuity	-	0.9501	95.01%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6418	64.18%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9856	98.56%
Skin irritation	-	0.7585	75.85%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8093	80.93%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5781	57.81%
skin sensitisation	-	0.8002	80.02%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.6475	64.75%
Acute Oral Toxicity (c)	III	0.5262	52.62%
Estrogen receptor binding	+	0.8221	82.21%
Androgen receptor binding	+	0.6544	65.44%
Thyroid receptor binding	+	0.6598	65.98%
Glucocorticoid receptor binding	+	0.6866	68.66%
Aromatase binding	+	0.7092	70.92%
PPAR gamma	-	0.4857	48.57%
Honey bee toxicity	-	0.9192	91.92%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.4136	41.36%

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	97.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.71%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.07%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.46%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.84%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.05%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.97%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.45%	93.65%
CHEMBL4072	P07858	Cathepsin B	85.24%	93.67%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.47%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.45%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.16%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.35%	96.61%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.20%	96.25%

Plants that contains it

• Tabernaemontana divaricata

Cross-Links

• PubChem: 162876595
• LOTUS: LTS0253627
• wikiData: Q105137132