(1S,2R,7S,12R,15R)-14-oxa-6,8-diazapentacyclo[10.6.0.02,7.02,15.08,13]octadecane

Details

• Internal ID: 84d55d22-82ec-45f7-885b-8ac480d799de
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: (1S,2R,7S,12R,15R)-14-oxa-6,8-diazapentacyclo[10.6.0.02,7.02,15.08,13]octadecane
• SMILES (Canonical): C1CC2C3CCCN4C3OC(C1)C25C4NCCC5
• SMILES (Isomeric): C1C[C@H]2[C@H]3CCCN4C3O[C@H](C1)[C@@]25[C@H]4NCCC5
• InChI: InChI=1S/C15H24N2O/c1-5-11-10-4-2-9-17-13(10)18-12(6-1)15(11)7-3-8-16-14(15)17/h10-14,16H,1-9H2/t10-,11+,12-,13?,14+,15+/m1/s1
• InChI Key: CWRMMLHJFDMOKC-OQFGHLLHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄N₂O
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.188863393 g/mol
• Topological Polar Surface Area (TPSA): 24.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.93
• 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	+	0.9907	99.07%
Caco-2	+	0.7500	75.00%
Blood Brain Barrier	+	0.9379	93.79%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.8074	80.74%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8688	86.88%
P-glycoprotein inhibitior	-	0.9507	95.07%
P-glycoprotein substrate	-	0.7090	70.90%
CYP3A4 substrate	+	0.5539	55.39%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.6984	69.84%
CYP3A4 inhibition	-	0.8444	84.44%
CYP2C9 inhibition	-	0.8664	86.64%
CYP2C19 inhibition	-	0.7921	79.21%
CYP2D6 inhibition	-	0.7703	77.03%
CYP1A2 inhibition	-	0.7299	72.99%
CYP2C8 inhibition	-	0.8658	86.58%
CYP inhibitory promiscuity	-	0.8479	84.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6202	62.02%
Eye corrosion	-	0.9608	96.08%
Eye irritation	-	0.8572	85.72%
Skin irritation	-	0.7134	71.34%
Skin corrosion	-	0.7938	79.38%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6478	64.78%
skin sensitisation	-	0.8682	86.82%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6589	65.89%
Acute Oral Toxicity (c)	III	0.5570	55.70%
Estrogen receptor binding	-	0.6464	64.64%
Androgen receptor binding	+	0.6421	64.21%
Thyroid receptor binding	-	0.6290	62.90%
Glucocorticoid receptor binding	-	0.7247	72.47%
Aromatase binding	-	0.6643	66.43%
PPAR gamma	-	0.6248	62.48%
Honey bee toxicity	-	0.7744	77.44%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.9763	97.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.74%	97.09%
CHEMBL228	P31645	Serotonin transporter	94.59%	95.51%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.51%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	94.07%	93.04%
CHEMBL238	Q01959	Dopamine transporter	93.32%	95.88%
CHEMBL4072	P07858	Cathepsin B	93.12%	93.67%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	92.35%	98.99%
CHEMBL3837	P07711	Cathepsin L	92.06%	96.61%
CHEMBL233	P35372	Mu opioid receptor	90.25%	97.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.06%	96.21%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.64%	99.18%
CHEMBL237	P41145	Kappa opioid receptor	89.53%	98.10%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.20%	94.78%
CHEMBL3012	Q13946	Phosphodiesterase 7A	89.03%	99.29%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.43%	90.24%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.37%	94.66%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.37%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.71%	95.58%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.30%	97.31%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.34%	92.94%
CHEMBL3384	Q16512	Protein kinase N1	84.40%	80.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.28%	95.50%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	83.43%	97.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.21%	93.40%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.99%	97.86%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	82.93%	93.90%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	82.90%	99.77%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	82.89%	92.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.65%	100.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.60%	95.34%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.53%	96.31%
CHEMBL204	P00734	Thrombin	81.81%	96.01%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	81.34%	93.45%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.04%	98.24%
CHEMBL1937	Q92769	Histone deacetylase 2	80.88%	94.75%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.81%	98.33%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.43%	92.12%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.39%	95.53%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.32%	96.03%

Plants that contains it

• Nitraria billardierei
• Nitraria schoberi

Cross-Links

• PubChem: 102350567
• LOTUS: LTS0228567
• wikiData: Q104403407