1-Hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one

Details

• Internal ID: d64ebc34-3fce-475b-9917-4a8c54efd9f7
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: 1-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
• InChI: InChI=1S/C15H20N2O2/c18-13-6-1-5-12-15(19)7-3-9-16-8-2-4-11(14(15)16)10-17(12)13/h1,5-6,11,14,19H,2-4,7-10H2
• InChI Key: NQNMKNJFVDSBHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₂
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.152477885 g/mol
• Topological Polar Surface Area (TPSA): 43.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7961	79.61%
Blood Brain Barrier	+	0.8073	80.73%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8479	84.79%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8248	82.48%
P-glycoprotein inhibitior	-	0.9561	95.61%
P-glycoprotein substrate	-	0.6695	66.95%
CYP3A4 substrate	+	0.6115	61.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6593	65.93%
CYP3A4 inhibition	-	0.7659	76.59%
CYP2C9 inhibition	-	0.8503	85.03%
CYP2C19 inhibition	-	0.8350	83.50%
CYP2D6 inhibition	-	0.6165	61.65%
CYP1A2 inhibition	-	0.5946	59.46%
CYP2C8 inhibition	-	0.9627	96.27%
CYP inhibitory promiscuity	-	0.6921	69.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9888	98.88%
Skin irritation	-	0.7455	74.55%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6451	64.51%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5250	52.50%
Acute Oral Toxicity (c)	III	0.5889	58.89%
Estrogen receptor binding	-	0.4777	47.77%
Androgen receptor binding	+	0.5597	55.97%
Thyroid receptor binding	-	0.5802	58.02%
Glucocorticoid receptor binding	-	0.5274	52.74%
Aromatase binding	-	0.6588	65.88%
PPAR gamma	-	0.4891	48.91%
Honey bee toxicity	-	0.9341	93.41%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.9107	91.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.03%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.83%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.22%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.87%	93.03%
CHEMBL238	Q01959	Dopamine transporter	88.69%	95.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.66%	82.69%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	87.53%	97.98%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.08%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.35%	97.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.23%	96.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.84%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.56%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.53%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.76%	96.09%
CHEMBL3012	Q13946	Phosphodiesterase 7A	82.44%	99.29%
CHEMBL1937	Q92769	Histone deacetylase 2	82.31%	94.75%

Plants that contains it

• Sophora alopecuroides

Cross-Links

• PubChem: 85264774
• LOTUS: LTS0043950
• wikiData: Q104888857