N-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanamide

Details

• Internal ID: d5b2410a-844b-4ef0-8e57-24cc644ddfdb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanamide
• InChI: InChI=1S/C42H45N5O6/c1-43-33(24-28-12-6-3-7-13-28)40(49)46-35(26-30-16-10-5-11-17-30)42(51)47-23-21-37-38(47)41(50)45-34(25-29-14-8-4-9-15-29)39(48)44-22-20-31-27-32(53-37)18-19-36(31)52-2/h3-20,22,27,33-35,37-38,43H,21,23-26H2,1-2H3,(H,44,48)(H,45,50)(H,46,49)
• InChI Key: NGPXLVQKRYROAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₅N₅O₆
• Molecular Weight: 715.80 g/mol
• Exact Mass: 715.33698417 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9369	93.69%
Caco-2	-	0.8489	84.89%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7153	71.53%
OATP2B1 inhibitior	+	0.7156	71.56%
OATP1B1 inhibitior	+	0.8704	87.04%
OATP1B3 inhibitior	+	0.9234	92.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9925	99.25%
P-glycoprotein inhibitior	+	0.9007	90.07%
P-glycoprotein substrate	+	0.8391	83.91%
CYP3A4 substrate	+	0.7206	72.06%
CYP2C9 substrate	-	0.8077	80.77%
CYP2D6 substrate	-	0.7364	73.64%
CYP3A4 inhibition	+	0.7540	75.40%
CYP2C9 inhibition	-	0.7644	76.44%
CYP2C19 inhibition	-	0.5826	58.26%
CYP2D6 inhibition	-	0.8724	87.24%
CYP1A2 inhibition	-	0.8372	83.72%
CYP2C8 inhibition	+	0.6457	64.57%
CYP inhibitory promiscuity	-	0.6853	68.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5920	59.20%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9422	94.22%
Skin irritation	-	0.7996	79.96%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8969	89.69%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.8970	89.70%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6272	62.72%
Acute Oral Toxicity (c)	III	0.6810	68.10%
Estrogen receptor binding	+	0.7727	77.27%
Androgen receptor binding	+	0.7005	70.05%
Thyroid receptor binding	+	0.6391	63.91%
Glucocorticoid receptor binding	+	0.7218	72.18%
Aromatase binding	-	0.5759	57.59%
PPAR gamma	+	0.7927	79.27%
Honey bee toxicity	-	0.8022	80.22%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5351	53.51%
Fish aquatic toxicity	+	0.9221	92.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.31%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.80%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.59%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.54%	96.61%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.55%	97.64%
CHEMBL1255126	O15151	Protein Mdm4	95.79%	90.20%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.15%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.67%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.16%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.96%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.24%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.48%	95.89%
CHEMBL4644	P41968	Melanocortin receptor 3	87.07%	99.52%
CHEMBL2535	P11166	Glucose transporter	87.04%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	85.83%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.57%	89.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.82%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.63%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	82.75%	87.50%
CHEMBL2327	P21452	Neurokinin 2 receptor	82.15%	98.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.05%	93.03%
CHEMBL1801	P00747	Plasminogen	81.95%	92.44%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.19%	95.50%

Plants that contains it

• Ziziphus nummularia

Cross-Links

• PubChem: 162934855
• LOTUS: LTS0234995
• wikiData: Q105179089