N-[4-(3-benzoyl-5-methyl-2-oxo-1,5-diazocan-1-yl)butyl]benzamide

Details

• Internal ID: 087f76be-b5e9-4650-8d3a-49f842ab3bbf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: N-[4-(3-benzoyl-5-methyl-2-oxo-1,5-diazocan-1-yl)butyl]benzamide
• InChI: InChI=1S/C25H31N3O3/c1-27-16-10-18-28(17-9-8-15-26-24(30)21-13-6-3-7-14-21)25(31)22(19-27)23(29)20-11-4-2-5-12-20/h2-7,11-14,22H,8-10,15-19H2,1H3,(H,26,30)
• InChI Key: AYVZYNNBFYBXQY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₁N₃O₃
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.23654186 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	-	0.6696	66.96%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6654	66.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9224	92.24%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9617	96.17%
P-glycoprotein inhibitior	+	0.9301	93.01%
P-glycoprotein substrate	+	0.6932	69.32%
CYP3A4 substrate	+	0.5861	58.61%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	+	0.3554	35.54%
CYP3A4 inhibition	+	0.6886	68.86%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.8269	82.69%
CYP2D6 inhibition	-	0.7222	72.22%
CYP1A2 inhibition	-	0.8472	84.72%
CYP2C8 inhibition	-	0.9194	91.94%
CYP inhibitory promiscuity	-	0.9112	91.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6381	63.81%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9886	98.86%
Skin irritation	-	0.7925	79.25%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9366	93.66%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5085	50.85%
skin sensitisation	-	0.9211	92.11%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8556	85.56%
Acute Oral Toxicity (c)	III	0.6453	64.53%
Estrogen receptor binding	+	0.5609	56.09%
Androgen receptor binding	+	0.6567	65.67%
Thyroid receptor binding	-	0.5450	54.50%
Glucocorticoid receptor binding	-	0.7038	70.38%
Aromatase binding	-	0.5492	54.92%
PPAR gamma	-	0.6077	60.77%
Honey bee toxicity	-	0.9690	96.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7853	78.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.03%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.65%	87.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.62%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	87.77%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.07%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.98%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.79%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.18%	100.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.74%	85.83%
CHEMBL4208	P20618	Proteasome component C5	83.20%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.56%	99.23%
CHEMBL5028	O14672	ADAM10	82.02%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.36%	99.17%
CHEMBL5646	Q6L5J4	FML2_HUMAN	81.29%	100.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.54%	81.11%

Plants that contains it

• Dovyalis macrocalyx

Cross-Links

• PubChem: 101261394
• LOTUS: LTS0161706
• wikiData: Q104921410