N-[1-[(13Z)-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]-3-methyl-1-oxobutan-2-yl]-2-formamido-3-methylbutanamide

Details

• Internal ID: 8897a343-cc56-4830-b146-3151134b9ca9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[1-[(13Z)-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]-3-methyl-1-oxobutan-2-yl]-2-formamido-3-methylbutanamide
• SMILES (Canonical): CC(C)C(C(=O)NC(C(C)C)C(=O)N1CCC2C1C(=O)NC(C(=O)NC=CC3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC=O
• SMILES (Isomeric): CC(C)C(C(=O)NC(C(C)C)C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C\C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC=O
• InChI: InChI=1S/C34H43N5O7/c1-20(2)28(36-19-40)32(42)38-29(21(3)4)34(44)39-16-14-27-30(39)33(43)37-25(17-22-9-7-6-8-10-22)31(41)35-15-13-23-18-24(46-27)11-12-26(23)45-5/h6-13,15,18-21,25,27-30H,14,16-17H2,1-5H3,(H,35,41)(H,36,40)(H,37,43)(H,38,42)/b15-13-
• InChI Key: IQWBDDWQXYWYTP-SQFISAMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₃N₅O₇
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.31624873 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8826	88.26%
Caco-2	-	0.8339	83.39%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7275	72.75%
OATP2B1 inhibitior	+	0.8617	86.17%
OATP1B1 inhibitior	+	0.8398	83.98%
OATP1B3 inhibitior	+	0.9235	92.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9367	93.67%
P-glycoprotein inhibitior	+	0.8580	85.80%
P-glycoprotein substrate	+	0.8429	84.29%
CYP3A4 substrate	+	0.7186	71.86%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8214	82.14%
CYP3A4 inhibition	+	0.8792	87.92%
CYP2C9 inhibition	-	0.7753	77.53%
CYP2C19 inhibition	-	0.6288	62.88%
CYP2D6 inhibition	-	0.8801	88.01%
CYP1A2 inhibition	-	0.7818	78.18%
CYP2C8 inhibition	+	0.6366	63.66%
CYP inhibitory promiscuity	-	0.6467	64.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5425	54.25%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9467	94.67%
Skin irritation	-	0.8048	80.48%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8180	81.80%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.8973	89.73%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6596	65.96%
Acute Oral Toxicity (c)	III	0.6762	67.62%
Estrogen receptor binding	+	0.7692	76.92%
Androgen receptor binding	+	0.6787	67.87%
Thyroid receptor binding	+	0.6536	65.36%
Glucocorticoid receptor binding	+	0.7497	74.97%
Aromatase binding	-	0.4876	48.76%
PPAR gamma	+	0.7560	75.60%
Honey bee toxicity	-	0.8222	82.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8503	85.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.71%	85.14%
CHEMBL2581	P07339	Cathepsin D	99.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.48%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.13%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.91%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.84%	97.14%
CHEMBL4072	P07858	Cathepsin B	93.14%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.28%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.65%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.32%	89.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.24%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.05%	99.17%
CHEMBL2535	P11166	Glucose transporter	89.43%	98.75%
CHEMBL204	P00734	Thrombin	89.39%	96.01%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.77%	93.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.98%	94.66%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.83%	98.33%
CHEMBL3837	P07711	Cathepsin L	84.65%	96.61%
CHEMBL4208	P20618	Proteasome component C5	84.12%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.85%	93.03%
CHEMBL5028	O14672	ADAM10	83.78%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.59%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.37%	97.25%
CHEMBL3202	P48147	Prolyl endopeptidase	80.62%	90.65%

Plants that contains it

• Ziziphus jujuba

Cross-Links

• PubChem: 102156891
• LOTUS: LTS0176469
• wikiData: Q105118643