CID 3524402

Details

• Internal ID: ec4c9935-1051-4e8f-8bd3-f23b175f0c75
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 1-[5-[(11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-6-en-5-yl)methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
• SMILES (Canonical): CC1CC2CC3=NC(CCC3C4CC2C(C1)N(C4)C)CC5CC(CC6C5CCCN6C(=O)C)C
• SMILES (Isomeric): CC1CC2CC3=NC(CCC3C4CC2C(C1)N(C4)C)CC5CC(CC6C5CCCN6C(=O)C)C
• InChI: InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3
• InChI Key: ZGALAVFQYJOLRQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₉N₃O
• Molecular Weight: 467.70 g/mol
• Exact Mass: 467.38756320 g/mol
• Topological Polar Surface Area (TPSA): 35.90 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.66
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9033	90.33%
Caco-2	-	0.6181	61.81%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5045	50.45%
OATP2B1 inhibitior	-	0.7194	71.94%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.8617	86.17%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	+	0.5598	55.98%
P-glycoprotein inhibitior	-	0.4514	45.14%
P-glycoprotein substrate	+	0.6752	67.52%
CYP3A4 substrate	+	0.6609	66.09%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.6595	65.95%
CYP3A4 inhibition	-	0.9564	95.64%
CYP2C9 inhibition	-	0.9426	94.26%
CYP2C19 inhibition	-	0.9038	90.38%
CYP2D6 inhibition	-	0.8185	81.85%
CYP1A2 inhibition	-	0.8293	82.93%
CYP2C8 inhibition	-	0.7063	70.63%
CYP inhibitory promiscuity	-	0.9783	97.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6843	68.43%
Eye corrosion	-	0.9635	96.35%
Eye irritation	-	0.8597	85.97%
Skin irritation	-	0.6420	64.20%
Skin corrosion	-	0.6584	65.84%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4256	42.56%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6001	60.01%
skin sensitisation	-	0.8761	87.61%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6091	60.91%
Acute Oral Toxicity (c)	III	0.7519	75.19%
Estrogen receptor binding	+	0.5803	58.03%
Androgen receptor binding	+	0.6636	66.36%
Thyroid receptor binding	-	0.5155	51.55%
Glucocorticoid receptor binding	-	0.5436	54.36%
Aromatase binding	-	0.5417	54.17%
PPAR gamma	-	0.5103	51.03%
Honey bee toxicity	-	0.8080	80.80%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.6370	63.70%

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	97.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.07%	85.14%
CHEMBL3691	Q13822	Autotaxin	86.55%	96.39%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.65%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.95%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.77%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.67%	82.38%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.35%	98.46%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.08%	90.71%

Plants that contains it

• Huperzia lucidula
• Huperzia miyoshiana
• Santolina chamaecyparissus

Cross-Links

• PubChem: 3524402
• LOTUS: LTS0011260
• wikiData: Q105153464