4-Hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one

Details

• Internal ID: 9a33acd3-f2e6-40ca-9c5b-9f0c28fff63a
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: 4-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one
• SMILES (Canonical): C1CC2CN3C(=C4C2N(C1)CCC4)CC(CC3=O)O
• SMILES (Isomeric): C1CC2CN3C(=C4C2N(C1)CCC4)CC(CC3=O)O
• InChI: InChI=1S/C15H22N2O2/c18-11-7-13-12-4-2-6-16-5-1-3-10(15(12)16)9-17(13)14(19)8-11/h10-11,15,18H,1-9H2
• InChI Key: NIICMVKXWJNYSB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O₂
• Molecular Weight: 262.35 g/mol
• Exact Mass: 262.168127949 g/mol
• Topological Polar Surface Area (TPSA): 43.80 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 3
• 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	+	0.9923	99.23%
Caco-2	+	0.8355	83.55%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7210	72.10%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.6621	66.21%
P-glycoprotein inhibitior	-	0.9154	91.54%
P-glycoprotein substrate	-	0.7364	73.64%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	-	0.8121	81.21%
CYP2D6 substrate	+	0.4247	42.47%
CYP3A4 inhibition	-	0.9385	93.85%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.8060	80.60%
CYP2D6 inhibition	-	0.9038	90.38%
CYP1A2 inhibition	-	0.8032	80.32%
CYP2C8 inhibition	-	0.9588	95.88%
CYP inhibitory promiscuity	-	0.8882	88.82%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5065	50.65%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.5281	52.81%
Skin irritation	-	0.7441	74.41%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5620	56.20%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6847	68.47%
skin sensitisation	-	0.8470	84.70%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6460	64.60%
Acute Oral Toxicity (c)	III	0.5930	59.30%
Estrogen receptor binding	-	0.6629	66.29%
Androgen receptor binding	-	0.5262	52.62%
Thyroid receptor binding	-	0.5343	53.43%
Glucocorticoid receptor binding	-	0.4845	48.45%
Aromatase binding	-	0.8353	83.53%
PPAR gamma	-	0.5517	55.17%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.8944	89.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL217	P14416	Dopamine D2 receptor	92.94%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.64%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.30%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.23%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.01%	93.03%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.93%	98.46%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.82%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.81%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.76%	99.23%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.30%	96.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.59%	93.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.09%	92.94%

Plants that contains it

• Gymnospermium albertii

Cross-Links

• PubChem: 15558669
• LOTUS: LTS0176093
• wikiData: Q105179825