7,13-Diazatetracyclo[7.7.1.02,7.013,17]heptadec-8-en-6-one

Details

• Internal ID: 5e88fe8f-97e8-4b07-932e-7fd2f3bbb7fc
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: 7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-8-en-6-one
• SMILES (Canonical): C1CC2C3CCCN4C3C(=CN2C(=O)C1)CCC4
• SMILES (Isomeric): C1CC2C3CCCN4C3C(=CN2C(=O)C1)CCC4
• InChI: InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h10,12-13,15H,1-9H2
• InChI Key: QIFZCGKECLUFGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O
• Molecular Weight: 246.35 g/mol
• Exact Mass: 246.173213330 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.14
• 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	+	0.9873	98.73%
Caco-2	+	0.8959	89.59%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5757	57.57%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9438	94.38%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.8500	85.00%
BSEP inhibitior	-	0.6106	61.06%
P-glycoprotein inhibitior	-	0.9023	90.23%
P-glycoprotein substrate	-	0.8242	82.42%
CYP3A4 substrate	-	0.5296	52.96%
CYP2C9 substrate	-	0.6276	62.76%
CYP2D6 substrate	+	0.4366	43.66%
CYP3A4 inhibition	-	0.9149	91.49%
CYP2C9 inhibition	-	0.8285	82.85%
CYP2C19 inhibition	-	0.6395	63.95%
CYP2D6 inhibition	-	0.8864	88.64%
CYP1A2 inhibition	-	0.6721	67.21%
CYP2C8 inhibition	-	0.9473	94.73%
CYP inhibitory promiscuity	-	0.5706	57.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5822	58.22%
Eye corrosion	-	0.9500	95.00%
Eye irritation	-	0.5517	55.17%
Skin irritation	-	0.7092	70.92%
Skin corrosion	-	0.8993	89.93%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4346	43.46%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6940	69.40%
skin sensitisation	-	0.8384	83.84%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5787	57.87%
Acute Oral Toxicity (c)	III	0.5969	59.69%
Estrogen receptor binding	-	0.8261	82.61%
Androgen receptor binding	-	0.5488	54.88%
Thyroid receptor binding	-	0.6054	60.54%
Glucocorticoid receptor binding	-	0.5968	59.68%
Aromatase binding	-	0.8397	83.97%
PPAR gamma	-	0.6315	63.15%
Honey bee toxicity	-	0.9213	92.13%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.7552	75.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.38%	93.40%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.32%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.58%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.70%	93.03%
CHEMBL217	P14416	Dopamine D2 receptor	83.69%	95.62%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.62%	91.76%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.76%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.71%	98.46%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.93%	97.09%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.10%	91.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.87%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.06%	92.94%

Plants that contains it

• Gymnospermium albertii
• Gymnospermium darwasicum

Cross-Links

• PubChem: 3619480
• LOTUS: LTS0146188
• wikiData: Q105221364