6-[2-(3-Methylimidazol-4-yl)-2-oxoethyl]-1,3,4,6-tetrahydro-1-benzazocine-2,5-dione

Details

• Internal ID: 1413bae1-095c-47c5-b31c-524d65585f9c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzazocines
• IUPAC Name: 6-[2-(3-methylimidazol-4-yl)-2-oxoethyl]-1,3,4,6-tetrahydro-1-benzazocine-2,5-dione
• SMILES (Canonical): CN1C=NC=C1C(=O)CC2C(=O)CCC(=O)NC3=CC=CC=C23
• SMILES (Isomeric): CN1C=NC=C1C(=O)CC2C(=O)CCC(=O)NC3=CC=CC=C23
• InChI: InChI=1S/C17H17N3O3/c1-20-10-18-9-14(20)16(22)8-12-11-4-2-3-5-13(11)19-17(23)7-6-15(12)21/h2-5,9-10,12H,6-8H2,1H3,(H,19,23)
• InChI Key: NJTOLJLBZQDUHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇N₃O₃
• Molecular Weight: 311.33 g/mol
• Exact Mass: 311.12699141 g/mol
• Topological Polar Surface Area (TPSA): 81.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	-	0.7549	75.49%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8106	81.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8851	88.51%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4746	47.46%
P-glycoprotein inhibitior	-	0.8644	86.44%
P-glycoprotein substrate	-	0.6683	66.83%
CYP3A4 substrate	+	0.5799	57.99%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.6123	61.23%
CYP2C9 inhibition	-	0.5930	59.30%
CYP2C19 inhibition	+	0.5740	57.40%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	-	0.5109	51.09%
CYP2C8 inhibition	-	0.6577	65.77%
CYP inhibitory promiscuity	+	0.6885	68.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6680	66.80%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9976	99.76%
Skin irritation	-	0.8198	81.98%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3675	36.75%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.9171	91.71%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8389	83.89%
Acute Oral Toxicity (c)	III	0.7023	70.23%
Estrogen receptor binding	-	0.6878	68.78%
Androgen receptor binding	+	0.5261	52.61%
Thyroid receptor binding	-	0.5484	54.84%
Glucocorticoid receptor binding	+	0.6476	64.76%
Aromatase binding	-	0.4925	49.25%
PPAR gamma	+	0.5299	52.99%
Honey bee toxicity	-	0.9078	90.78%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.5555	55.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.78%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	92.31%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.21%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.61%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	89.29%	98.59%
CHEMBL4208	P20618	Proteasome component C5	87.10%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.24%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	84.65%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.51%	91.11%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.98%	85.49%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.85%	91.07%

Plants that contains it

• Anisotes longistrobus

Cross-Links

• PubChem: 162843116
• LOTUS: LTS0211876
• wikiData: Q105180307