(2S)-N-[(2S)-1-[(7S,10S,13Z)-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]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4-methylpentanamide

Details

• Internal ID: 735c52a4-9258-4954-9508-fee40cd768a1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S)-N-[(2S)-1-[(7S,10S,13Z)-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]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4-methylpentanamide
• 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(20-24-11-9-8-10-12-24)38-33(43)28(40(5)6)19-22(2)3/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)/b17-15-/t23?,27-,28-,30?,31-,32-/m0/s1
• InChI Key: DXPDHISZCSUSCO-RKNDUAPSSA-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	-	0.8316	83.16%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6736	67.36%
OATP2B1 inhibitior	+	0.5772	57.72%
OATP1B1 inhibitior	+	0.8351	83.51%
OATP1B3 inhibitior	+	0.9014	90.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9672	96.72%
P-glycoprotein inhibitior	+	0.8364	83.64%
P-glycoprotein substrate	+	0.8418	84.18%
CYP3A4 substrate	+	0.7160	71.60%
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	+	0.5517	55.17%
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	-	0.9420	94.20%
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	-	0.4023	40.23%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6776	67.76%
skin sensitisation	-	0.8798	87.98%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7819	78.19%
Acute Oral Toxicity (c)	III	0.6701	67.01%
Estrogen receptor binding	+	0.7952	79.52%
Androgen receptor binding	+	0.7291	72.91%
Thyroid receptor binding	+	0.5850	58.50%
Glucocorticoid receptor binding	+	0.7506	75.06%
Aromatase binding	+	0.5389	53.89%
PPAR gamma	+	0.7717	77.17%
Honey bee toxicity	-	0.7997	79.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
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	99.86%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.65%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	97.35%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.38%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.50%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.24%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	92.62%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.40%	97.14%
CHEMBL4208	P20618	Proteasome component C5	90.81%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.63%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.36%	99.15%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.17%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.15%	90.71%
CHEMBL4072	P07858	Cathepsin B	89.47%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.62%	95.89%
CHEMBL204	P00734	Thrombin	86.03%	96.01%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.61%	85.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.58%	98.05%
CHEMBL237	P41145	Kappa opioid receptor	85.58%	98.10%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.54%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.13%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.91%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.88%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.28%	96.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.00%	93.00%
CHEMBL1801	P00747	Plasminogen	82.87%	92.44%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.54%	95.64%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.40%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.29%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.04%	95.83%
CHEMBL340	P08684	Cytochrome P450 3A4	81.02%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.61%	86.33%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.41%	98.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.32%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162986691
• LOTUS: LTS0229532
• wikiData: Q104991118