1,7-Diazatetracyclo[7.7.1.02,7.013,17]heptadec-15-ene

Details

• Internal ID: ce185f18-03df-4f98-ac9c-1211078bc802
• Taxonomy: Organoheterocyclic compounds > Pyridopyrimidines
• IUPAC Name: 1,7-diazatetracyclo[7.7.1.02,7.013,17]heptadec-15-ene
• InChI: InChI=1S/C15H24N2/c1-2-9-16-11-13-6-3-5-12-7-4-10-17(15(12)13)14(16)8-1/h4,10,12-15H,1-3,5-9,11H2
• InChI Key: QGBQJDAVTCNHQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄N₂
• Molecular Weight: 232.36 g/mol
• Exact Mass: 232.193948774 g/mol
• Topological Polar Surface Area (TPSA): 6.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 2
• 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	+	0.9852	98.52%
Caco-2	+	0.8501	85.01%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.3546	35.46%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9465	94.65%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7574	75.74%
P-glycoprotein inhibitior	-	0.9448	94.48%
P-glycoprotein substrate	-	0.8080	80.80%
CYP3A4 substrate	-	0.5353	53.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7265	72.65%
CYP3A4 inhibition	-	0.9591	95.91%
CYP2C9 inhibition	-	0.9258	92.58%
CYP2C19 inhibition	-	0.9117	91.17%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	-	0.5843	58.43%
CYP2C8 inhibition	-	0.9005	90.05%
CYP inhibitory promiscuity	-	0.6116	61.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6452	64.52%
Eye corrosion	+	0.6010	60.10%
Eye irritation	+	0.7034	70.34%
Skin irritation	+	0.5000	50.00%
Skin corrosion	+	0.5169	51.69%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6629	66.29%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7159	71.59%
skin sensitisation	-	0.8618	86.18%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6213	62.13%
Acute Oral Toxicity (c)	III	0.5973	59.73%
Estrogen receptor binding	-	0.8976	89.76%
Androgen receptor binding	-	0.5198	51.98%
Thyroid receptor binding	-	0.6837	68.37%
Glucocorticoid receptor binding	-	0.7399	73.99%
Aromatase binding	-	0.8101	81.01%
PPAR gamma	-	0.7810	78.10%
Honey bee toxicity	-	0.7845	78.45%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	-	0.6718	67.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.80%	97.25%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.96%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.71%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.69%	96.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.39%	99.18%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.29%	98.33%
CHEMBL237	P41145	Kappa opioid receptor	85.68%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.17%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.35%	90.24%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	83.34%	95.61%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.26%	98.46%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.11%	92.94%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.82%	91.43%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.20%	91.76%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.65%	93.04%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.41%	95.58%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.04%	91.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162946227
• LOTUS: LTS0088998
• wikiData: Q105219908