N-(7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-4-methylpent-2-enamide

Details

• Internal ID: 8e005660-a9ef-4c83-889b-87df2a88dc36
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: N-(7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-4-methylpent-2-enamide
• InChI: InChI=1S/C32H33N3O4/c1-22(2)13-18-28(36)35-29-30(25-11-7-4-8-12-25)39-26-16-14-23(15-17-26)19-20-33-31(37)27(34-32(29)38)21-24-9-5-3-6-10-24/h3-20,22,27,29-30H,21H2,1-2H3,(H,33,37)(H,34,38)(H,35,36)
• InChI Key: NXIUUPIVEHYUQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₃N₃O₄
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.24710654 g/mol
• Topological Polar Surface Area (TPSA): 96.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	-	0.6940	69.40%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6407	64.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8426	84.26%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8680	86.80%
BSEP inhibitior	+	0.9603	96.03%
P-glycoprotein inhibitior	+	0.8336	83.36%
P-glycoprotein substrate	+	0.5993	59.93%
CYP3A4 substrate	+	0.6107	61.07%
CYP2C9 substrate	-	0.6355	63.55%
CYP2D6 substrate	-	0.8691	86.91%
CYP3A4 inhibition	+	0.6335	63.35%
CYP2C9 inhibition	-	0.6609	66.09%
CYP2C19 inhibition	-	0.5796	57.96%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	-	0.7519	75.19%
CYP2C8 inhibition	+	0.5816	58.16%
CYP inhibitory promiscuity	+	0.5859	58.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8211	82.11%
Carcinogenicity (trinary)	Non-required	0.5702	57.02%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9665	96.65%
Skin irritation	-	0.8157	81.57%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8986	89.86%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.8869	88.69%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6445	64.45%
Acute Oral Toxicity (c)	III	0.6546	65.46%
Estrogen receptor binding	+	0.6392	63.92%
Androgen receptor binding	+	0.7065	70.65%
Thyroid receptor binding	-	0.5206	52.06%
Glucocorticoid receptor binding	+	0.6216	62.16%
Aromatase binding	-	0.7110	71.10%
PPAR gamma	+	0.6500	65.00%
Honey bee toxicity	-	0.9088	90.88%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9330	93.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.90%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	96.88%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.65%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.31%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.91%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.63%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.42%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.75%	97.64%
CHEMBL3401	O75469	Pregnane X receptor	83.44%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.84%	93.03%

Plants that contains it

• Discaria americana

Cross-Links

• PubChem: 85396114
• LOTUS: LTS0014297
• wikiData: Q105187198