(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.02,7.013,17]heptadecane

Details

• Internal ID: bb3b15bc-47be-42c4-b097-ec80129de9aa
• Taxonomy: Organoheterocyclic compounds > Pyridopyrimidines
• IUPAC Name: (2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.02,7.013,17]heptadecane
• SMILES (Canonical): C1CCN2CC3CCCC4C3N(C2C1)CCC4
• SMILES (Isomeric): C1CCN2C[C@@H]3CCC[C@@H]4[C@H]3N([C@H]2C1)CCC4
• InChI: InChI=1S/C15H26N2/c1-2-9-16-11-13-6-3-5-12-7-4-10-17(15(12)13)14(16)8-1/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1
• InChI Key: ZUZDBCDZKDLXPJ-ZQDZILKHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆N₂
• Molecular Weight: 234.38 g/mol
• Exact Mass: 234.209598838 g/mol
• Topological Polar Surface Area (TPSA): 6.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.69
• 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	+	0.9867	98.67%
Caco-2	+	0.7217	72.17%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4250	42.50%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7409	74.09%
P-glycoprotein inhibitior	-	0.9552	95.52%
P-glycoprotein substrate	-	0.8858	88.58%
CYP3A4 substrate	-	0.5743	57.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6709	67.09%
CYP3A4 inhibition	-	0.9636	96.36%
CYP2C9 inhibition	-	0.9547	95.47%
CYP2C19 inhibition	-	0.9452	94.52%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.6673	66.73%
CYP2C8 inhibition	-	0.9588	95.88%
CYP inhibitory promiscuity	-	0.7437	74.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6876	68.76%
Eye corrosion	+	0.8703	87.03%
Eye irritation	+	0.9352	93.52%
Skin irritation	+	0.5733	57.33%
Skin corrosion	+	0.7010	70.10%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4756	47.56%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.8930	89.30%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7452	74.52%
Acute Oral Toxicity (c)	III	0.7039	70.39%
Estrogen receptor binding	-	0.8730	87.30%
Androgen receptor binding	-	0.6037	60.37%
Thyroid receptor binding	-	0.7160	71.60%
Glucocorticoid receptor binding	-	0.7569	75.69%
Aromatase binding	-	0.8304	83.04%
PPAR gamma	-	0.8811	88.11%
Honey bee toxicity	-	0.8117	81.17%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	-	0.8519	85.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1978	P11511	Cytochrome P450 19A1	91.66%	91.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.16%	97.25%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	90.77%	94.78%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	88.37%	95.61%
CHEMBL240	Q12809	HERG	88.26%	89.76%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	88.22%	92.38%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.85%	96.03%
CHEMBL237	P41145	Kappa opioid receptor	87.75%	98.10%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.81%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.30%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.26%	98.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.06%	93.04%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.49%	95.50%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.91%	95.34%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.84%	98.99%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.68%	90.24%
CHEMBL2094108	P49354	Protein farnesyltransferase	82.34%	97.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.20%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	82.11%	96.67%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.08%	98.77%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	81.82%	97.98%
CHEMBL267	P12931	Tyrosine-protein kinase SRC	81.46%	95.69%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.84%	99.29%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.74%	98.46%
CHEMBL2581	P07339	Cathepsin D	80.60%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.20%	93.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.12%	92.94%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.05%	91.43%

Plants that contains it

• Nitraria sibirica

Cross-Links

• PubChem: 7278936
• LOTUS: LTS0101777
• wikiData: Q105384183