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

Details

• Internal ID: d3df0b70-945f-4c92-9b3b-119f383c8086
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
• IUPAC Name: N-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]benzamide
• SMILES (Canonical): CN1CCCN(C(=O)CC1C2=CC=CC=C2)CCCCNC(=O)C3=CC=CC=C3
• SMILES (Isomeric): CN1CCCN(C(=O)C[C@H]1C2=CC=CC=C2)CCCCNC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C24H31N3O2/c1-26-16-10-18-27(23(28)19-22(26)20-11-4-2-5-12-20)17-9-8-15-25-24(29)21-13-6-3-7-14-21/h2-7,11-14,22H,8-10,15-19H2,1H3,(H,25,29)/t22-/m0/s1
• InChI Key: UXNVPQWNJBVNCO-QFIPXVFZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₁N₃O₂
• Molecular Weight: 393.50 g/mol
• Exact Mass: 393.24162724 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	-	0.7281	72.81%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7464	74.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9190	91.90%
P-glycoprotein inhibitior	+	0.9296	92.96%
P-glycoprotein substrate	+	0.6814	68.14%
CYP3A4 substrate	+	0.5906	59.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4187	41.87%
CYP3A4 inhibition	+	0.5379	53.79%
CYP2C9 inhibition	-	0.8661	86.61%
CYP2C19 inhibition	-	0.8628	86.28%
CYP2D6 inhibition	-	0.6504	65.04%
CYP1A2 inhibition	-	0.9151	91.51%
CYP2C8 inhibition	-	0.8807	88.07%
CYP inhibitory promiscuity	-	0.9249	92.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6567	65.67%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9922	99.22%
Skin irritation	-	0.7806	78.06%
Skin corrosion	-	0.9130	91.30%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8905	89.05%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5455	54.55%
skin sensitisation	-	0.9119	91.19%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8212	82.12%
Acute Oral Toxicity (c)	III	0.6226	62.26%
Estrogen receptor binding	+	0.6227	62.27%
Androgen receptor binding	-	0.5905	59.05%
Thyroid receptor binding	+	0.5334	53.34%
Glucocorticoid receptor binding	-	0.7845	78.45%
Aromatase binding	-	0.6400	64.00%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7760	77.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.23%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.52%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.69%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	86.60%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.83%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.05%	93.00%
CHEMBL5028	O14672	ADAM10	84.76%	97.50%
CHEMBL4208	P20618	Proteasome component C5	84.64%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.93%	91.11%
CHEMBL2535	P11166	Glucose transporter	81.16%	98.75%

Plants that contains it

• Dovyalis macrocalyx

Cross-Links

• PubChem: 101261392
• LOTUS: LTS0242151
• wikiData: Q105280938