7,13-Diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4-trien-6-one

Details

• Internal ID: 722a79cc-839d-4b2b-9447-6960877e651f
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: 7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4-trien-6-one
• SMILES (Canonical): C1CC2CN3C(=O)C=CC=C3C4=CCCN(C24)C1
• SMILES (Isomeric): C1CC2CN3C(=O)C=CC=C3C4=CCCN(C24)C1
• InChI: InChI=1S/C15H18N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,5-7,11,15H,2-4,8-10H2
• InChI Key: POPJONPBVXYYED-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O
• Molecular Weight: 242.32 g/mol
• Exact Mass: 242.141913202 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.9362	93.62%
Blood Brain Barrier	+	0.9106	91.06%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6918	69.18%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9531	95.31%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	+	0.8500	85.00%
BSEP inhibitior	-	0.8092	80.92%
P-glycoprotein inhibitior	-	0.9585	95.85%
P-glycoprotein substrate	-	0.7103	71.03%
CYP3A4 substrate	+	0.5173	51.73%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	+	0.3577	35.77%
CYP3A4 inhibition	-	0.6267	62.67%
CYP2C9 inhibition	-	0.7470	74.70%
CYP2C19 inhibition	-	0.5166	51.66%
CYP2D6 inhibition	-	0.8497	84.97%
CYP1A2 inhibition	+	0.6473	64.73%
CYP2C8 inhibition	-	0.8809	88.09%
CYP inhibitory promiscuity	+	0.8574	85.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6872	68.72%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.9402	94.02%
Skin irritation	-	0.7205	72.05%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7715	77.15%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8220	82.20%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.7320	73.20%
Acute Oral Toxicity (c)	II	0.4735	47.35%
Estrogen receptor binding	-	0.7786	77.86%
Androgen receptor binding	+	0.5473	54.73%
Thyroid receptor binding	-	0.5540	55.40%
Glucocorticoid receptor binding	-	0.6346	63.46%
Aromatase binding	-	0.6160	61.60%
PPAR gamma	-	0.5233	52.33%
Honey bee toxicity	-	0.8873	88.73%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.6658	66.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.95%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.83%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.44%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.94%	93.99%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.64%	93.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.73%	99.18%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	85.60%	97.98%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.16%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.80%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.33%	96.25%
CHEMBL238	Q01959	Dopamine transporter	81.97%	95.88%

Plants that contains it

• Phellodendron amurense

Cross-Links

• PubChem: 5316467
• NPASS: NPC75903