(1S,2S,10S,11R,13S,15R)-6,15-dimethyl-6,12-diazatetracyclo[9.5.1.02,10.02,13]heptadecane

Details

• Internal ID: 1b5259c0-d9f2-4142-a93f-ae21f6a0d023
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: (1S,2S,10S,11R,13S,15R)-6,15-dimethyl-6,12-diazatetracyclo[9.5.1.02,10.02,13]heptadecane
• SMILES (Canonical): CC1CC2CC3C4C2(CCCN(CCC4)C)C(C1)N3
• SMILES (Isomeric): C[C@@H]1C[C@H]2C[C@@H]3[C@@H]4[C@@]2(CCCN(CCC4)C)[C@H](C1)N3
• InChI: InChI=1S/C17H30N2/c1-12-9-13-11-15-14-5-3-7-19(2)8-4-6-17(13,14)16(10-12)18-15/h12-16,18H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17+/m1/s1
• InChI Key: DJAJVKXYHMDFRT-NEMWNAMBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀N₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.240898965 g/mol
• Topological Polar Surface Area (TPSA): 15.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• 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	+	0.9665	96.65%
Caco-2	+	0.5295	52.95%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.8693	86.93%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8459	84.59%
P-glycoprotein inhibitior	-	0.9456	94.56%
P-glycoprotein substrate	-	0.5660	56.60%
CYP3A4 substrate	+	0.5872	58.72%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	+	0.5612	56.12%
CYP3A4 inhibition	-	0.9088	90.88%
CYP2C9 inhibition	-	0.9425	94.25%
CYP2C19 inhibition	-	0.9193	91.93%
CYP2D6 inhibition	-	0.8756	87.56%
CYP1A2 inhibition	-	0.9017	90.17%
CYP2C8 inhibition	-	0.8762	87.62%
CYP inhibitory promiscuity	-	0.9813	98.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7382	73.82%
Eye corrosion	-	0.9095	90.95%
Eye irritation	-	0.8325	83.25%
Skin irritation	-	0.6383	63.83%
Skin corrosion	-	0.5537	55.37%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6134	61.34%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	-	0.8750	87.50%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7745	77.45%
Acute Oral Toxicity (c)	II	0.5028	50.28%
Estrogen receptor binding	+	0.5862	58.62%
Androgen receptor binding	-	0.5687	56.87%
Thyroid receptor binding	-	0.5137	51.37%
Glucocorticoid receptor binding	-	0.5242	52.42%
Aromatase binding	+	0.5213	52.13%
PPAR gamma	-	0.7334	73.34%
Honey bee toxicity	-	0.7767	77.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.6828	68.28%

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	98.68%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL228	P31645	Serotonin transporter	96.37%	95.51%
CHEMBL4072	P07858	Cathepsin B	95.09%	93.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.92%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	94.50%	91.03%
CHEMBL238	Q01959	Dopamine transporter	94.27%	95.88%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.40%	95.58%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	90.92%	90.71%
CHEMBL237	P41145	Kappa opioid receptor	90.71%	98.10%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.96%	93.04%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.93%	94.78%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.29%	99.18%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	88.20%	97.15%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	87.87%	98.99%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.51%	94.66%
CHEMBL233	P35372	Mu opioid receptor	87.35%	97.93%
CHEMBL217	P14416	Dopamine D2 receptor	87.03%	95.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.74%	90.24%
CHEMBL1937	Q92769	Histone deacetylase 2	86.32%	94.75%
CHEMBL4040	P28482	MAP kinase ERK2	86.18%	83.82%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.11%	92.12%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.73%	99.29%
CHEMBL222	P23975	Norepinephrine transporter	85.70%	96.06%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.95%	82.69%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	83.81%	83.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.70%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.59%	92.94%
CHEMBL5646	Q6L5J4	FML2_HUMAN	83.55%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	83.44%	97.64%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	83.25%	96.67%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.21%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.86%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.66%	97.50%
CHEMBL333	P08253	Matrix metalloproteinase-2	80.89%	96.31%
CHEMBL1914	P06276	Butyrylcholinesterase	80.65%	95.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.56%	95.34%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.49%	92.50%
CHEMBL325	Q13547	Histone deacetylase 1	80.24%	95.92%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.00%	98.33%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 134845839
• LOTUS: LTS0243404
• wikiData: Q104981876