12,14-Dimethyl-3,14-diazatetracyclo[7.4.4.01,10.02,7]heptadeca-2(7),5,11-trien-4-one

Details

• Internal ID: 1d295d92-6b24-457e-ab5d-1023b03056f5
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives
• IUPAC Name: 12,14-dimethyl-3,14-diazatetracyclo[7.4.4.01,10.02,7]heptadeca-2(7),5,11-trien-4-one
• SMILES (Canonical): CC1=CC2C3CCCN(C2(C1)C4=C(C3)C=CC(=O)N4)C
• SMILES (Isomeric): CC1=CC2C3CCCN(C2(C1)C4=C(C3)C=CC(=O)N4)C
• InChI: InChI=1S/C17H22N2O/c1-11-8-14-12-4-3-7-19(2)17(14,10-11)16-13(9-12)5-6-15(20)18-16/h5-6,8,12,14H,3-4,7,9-10H2,1-2H3,(H,18,20)
• InChI Key: IQQMMSOXSDUNNH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O
• Molecular Weight: 270.37 g/mol
• Exact Mass: 270.173213330 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 2
• 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	+	0.9914	99.14%
Caco-2	+	0.8199	81.99%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4516	45.16%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.6241	62.41%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.6473	64.73%
P-glycoprotein inhibitior	-	0.9350	93.50%
P-glycoprotein substrate	-	0.5241	52.41%
CYP3A4 substrate	+	0.6283	62.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7290	72.90%
CYP3A4 inhibition	-	0.5348	53.48%
CYP2C9 inhibition	-	0.7205	72.05%
CYP2C19 inhibition	-	0.8080	80.80%
CYP2D6 inhibition	-	0.6249	62.49%
CYP1A2 inhibition	-	0.6627	66.27%
CYP2C8 inhibition	-	0.9300	93.00%
CYP inhibitory promiscuity	-	0.7102	71.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7337	73.37%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9945	99.45%
Skin irritation	-	0.7474	74.74%
Skin corrosion	-	0.9050	90.50%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9069	90.69%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5460	54.60%
skin sensitisation	-	0.8443	84.43%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6914	69.14%
Acute Oral Toxicity (c)	III	0.5042	50.42%
Estrogen receptor binding	-	0.8545	85.45%
Androgen receptor binding	+	0.5347	53.47%
Thyroid receptor binding	-	0.6304	63.04%
Glucocorticoid receptor binding	+	0.5409	54.09%
Aromatase binding	-	0.6054	60.54%
PPAR gamma	-	0.5933	59.33%
Honey bee toxicity	-	0.9342	93.42%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9368	93.68%

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	96.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.42%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.30%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.08%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	93.23%	94.45%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.80%	91.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.50%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.30%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.63%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	89.35%	95.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.17%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.31%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.90%	94.78%
CHEMBL255	P29275	Adenosine A2b receptor	86.67%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.13%	99.23%
CHEMBL3524	P56524	Histone deacetylase 4	84.54%	92.97%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.46%	86.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.84%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.40%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.37%	90.71%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.77%	96.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.73%	96.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.33%	94.00%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.74%	99.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.25%	100.00%

Plants that contains it

• Magnolia officinalis

Cross-Links

• PubChem: 6325665
• NPASS: NPC47027