N-[4-(5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl)butyl]acetamide

Details

• Internal ID: b01187d4-d981-430e-a47f-7711e7470ce9
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: N-[4-(5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl)butyl]acetamide
• SMILES (Canonical): CC(=O)NCCCCN1CCCN(C(CC1=O)C2=CC=CC=C2)C
• SMILES (Isomeric): CC(=O)NCCCCN1CCCN(C(CC1=O)C2=CC=CC=C2)C
• InChI: InChI=1S/C19H29N3O2/c1-16(23)20-11-6-7-13-22-14-8-12-21(2)18(15-19(22)24)17-9-4-3-5-10-17/h3-5,9-10,18H,6-8,11-15H2,1-2H3,(H,20,23)
• InChI Key: GHSPELNMZURBHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₉N₃O₂
• Molecular Weight: 331.50 g/mol
• Exact Mass: 331.22597718 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.5343	53.43%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7074	70.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9203	92.03%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8833	88.33%
P-glycoprotein inhibitior	-	0.4434	44.34%
P-glycoprotein substrate	+	0.6615	66.15%
CYP3A4 substrate	+	0.5923	59.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3802	38.02%
CYP3A4 inhibition	-	0.8760	87.60%
CYP2C9 inhibition	-	0.9374	93.74%
CYP2C19 inhibition	-	0.9298	92.98%
CYP2D6 inhibition	-	0.7971	79.71%
CYP1A2 inhibition	-	0.8919	89.19%
CYP2C8 inhibition	-	0.9392	93.92%
CYP inhibitory promiscuity	-	0.9784	97.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6918	69.18%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9959	99.59%
Skin irritation	-	0.7580	75.80%
Skin corrosion	-	0.8593	85.93%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7982	79.82%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5170	51.70%
skin sensitisation	-	0.9040	90.40%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7983	79.83%
Acute Oral Toxicity (c)	III	0.6459	64.59%
Estrogen receptor binding	+	0.5570	55.70%
Androgen receptor binding	-	0.6940	69.40%
Thyroid receptor binding	+	0.5872	58.72%
Glucocorticoid receptor binding	-	0.8152	81.52%
Aromatase binding	-	0.7289	72.89%
PPAR gamma	-	0.5267	52.67%
Honey bee toxicity	-	0.9610	96.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.4805	48.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.65%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.57%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.62%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL5028	O14672	ADAM10	85.23%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.25%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.11%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.10%	99.23%
CHEMBL4208	P20618	Proteasome component C5	81.51%	90.00%

Plants that contains it

• Dovyalis macrocalyx

Cross-Links

• PubChem: 162983758
• LOTUS: LTS0034131
• wikiData: Q105008705