N-[1-(10-butan-2-yl-16-hydroxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide

Details

• Internal ID: 407be3b1-baa6-48f4-b909-96739e97e5e8
• 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-hydroxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N(C)C)O
• SMILES (Isomeric): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N(C)C)O
• InChI: InChI=1S/C36H49N5O6/c1-7-23(4)31-34(44)37-17-15-25-21-26(13-14-29(25)42)47-30-16-18-41(32(30)35(45)39-31)36(46)27(19-22(2)3)38-33(43)28(40(5)6)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,42H,7,16,18-20H2,1-6H3,(H,37,44)(H,38,43)(H,39,45)
• InChI Key: LWRYKADLUSDOLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₉N₅O₆
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.36828430 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.08
• 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	+	0.9520	95.20%
Caco-2	-	0.8317	83.17%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6736	67.36%
OATP2B1 inhibitior	+	0.5729	57.29%
OATP1B1 inhibitior	+	0.8380	83.80%
OATP1B3 inhibitior	+	0.9014	90.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9306	93.06%
P-glycoprotein inhibitior	+	0.8215	82.15%
P-glycoprotein substrate	+	0.8376	83.76%
CYP3A4 substrate	+	0.7138	71.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7397	73.97%
CYP3A4 inhibition	+	0.5727	57.27%
CYP2C9 inhibition	-	0.8735	87.35%
CYP2C19 inhibition	-	0.8468	84.68%
CYP2D6 inhibition	-	0.8828	88.28%
CYP1A2 inhibition	-	0.9224	92.24%
CYP2C8 inhibition	+	0.5702	57.02%
CYP inhibitory promiscuity	-	0.9518	95.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5903	59.03%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9462	94.62%
Skin irritation	-	0.7864	78.64%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4088	40.88%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6776	67.76%
skin sensitisation	-	0.8798	87.98%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8295	82.95%
Acute Oral Toxicity (c)	III	0.6701	67.01%
Estrogen receptor binding	+	0.7956	79.56%
Androgen receptor binding	+	0.7273	72.73%
Thyroid receptor binding	+	0.5962	59.62%
Glucocorticoid receptor binding	+	0.7677	76.77%
Aromatase binding	+	0.5718	57.18%
PPAR gamma	+	0.7852	78.52%
Honey bee toxicity	-	0.7928	79.28%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9569	95.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.48%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.61%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	96.40%	94.45%
CHEMBL4072	P07858	Cathepsin B	96.08%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.41%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.39%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	93.01%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.95%	98.33%
CHEMBL4208	P20618	Proteasome component C5	92.30%	90.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.85%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.88%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.72%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.57%	99.17%
CHEMBL204	P00734	Thrombin	89.45%	96.01%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.38%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.42%	99.15%
CHEMBL237	P41145	Kappa opioid receptor	87.24%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.97%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.77%	85.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.94%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.73%	95.64%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.57%	96.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.55%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.71%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.60%	100.00%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.42%	95.48%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.05%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.74%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.49%	86.33%

Plants that contains it

• Ziziphus mucronata

Cross-Links

• PubChem: 163018995
• LOTUS: LTS0143965
• wikiData: Q105158543