N-[1-(10-butan-2-yl-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-[formyl(methyl)amino]propanamide

Details

• Internal ID: 4e700d11-0b50-4915-8902-70731a55ebcb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[1-(10-butan-2-yl-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-[formyl(methyl)amino]propanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)NC(=O)C(C)N(C)C=O)OC
• SMILES (Isomeric): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)NC(=O)C(C)N(C)C=O)OC
• InChI: InChI=1S/C30H43N5O7/c1-8-18(4)25-28(38)31-13-11-20-15-21(9-10-22(20)41-7)42-23-12-14-35(26(23)29(39)33-25)30(40)24(17(2)3)32-27(37)19(5)34(6)16-36/h9-11,13,15-19,23-26H,8,12,14H2,1-7H3,(H,31,38)(H,32,37)(H,33,39)
• InChI Key: AHOJGYTUHYNSQQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₃N₅O₇
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.31624873 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9152	91.52%
Caco-2	-	0.7701	77.01%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7118	71.18%
OATP2B1 inhibitior	-	0.5678	56.78%
OATP1B1 inhibitior	+	0.8462	84.62%
OATP1B3 inhibitior	+	0.9197	91.97%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9414	94.14%
P-glycoprotein inhibitior	+	0.8477	84.77%
P-glycoprotein substrate	+	0.8518	85.18%
CYP3A4 substrate	+	0.7121	71.21%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8214	82.14%
CYP3A4 inhibition	+	0.5563	55.63%
CYP2C9 inhibition	-	0.8447	84.47%
CYP2C19 inhibition	-	0.7940	79.40%
CYP2D6 inhibition	-	0.8773	87.73%
CYP1A2 inhibition	-	0.7634	76.34%
CYP2C8 inhibition	+	0.5841	58.41%
CYP inhibitory promiscuity	-	0.8360	83.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5941	59.41%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9477	94.77%
Skin irritation	-	0.7956	79.56%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6534	65.34%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6245	62.45%
skin sensitisation	-	0.8823	88.23%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6715	67.15%
Acute Oral Toxicity (c)	III	0.6466	64.66%
Estrogen receptor binding	+	0.7507	75.07%
Androgen receptor binding	+	0.6481	64.81%
Thyroid receptor binding	+	0.6299	62.99%
Glucocorticoid receptor binding	+	0.8029	80.29%
Aromatase binding	+	0.5715	57.15%
PPAR gamma	+	0.7630	76.30%
Honey bee toxicity	-	0.7840	78.40%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8515	85.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4072	P07858	Cathepsin B	99.46%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.83%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.33%	96.61%
CHEMBL2581	P07339	Cathepsin D	98.21%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.06%	85.14%
CHEMBL4208	P20618	Proteasome component C5	95.01%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.87%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.65%	94.66%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.55%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	92.51%	89.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.88%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.33%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	91.00%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.42%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.76%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.74%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	88.65%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.52%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.07%	90.08%
CHEMBL2535	P11166	Glucose transporter	87.15%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.19%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.12%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.61%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.25%	93.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.68%	97.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.52%	89.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.76%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.55%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.31%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	81.25%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.85%	93.56%
CHEMBL5028	O14672	ADAM10	80.77%	97.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.54%	98.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.39%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

• Ziziphus rugosa

Cross-Links

• PubChem: 163103363
• LOTUS: LTS0038282
• wikiData: Q104912366