(2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide

Details

• Internal ID: a81669a3-8424-48e6-977c-2a0c553f6732
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide
• InChI: InChI=1S/C37H48N6O5/c1-6-23(4)32-35(45)39-17-15-24-11-13-26(14-12-24)48-31-16-18-43(33(31)36(46)42-32)37(47)30(41-34(44)29(38-5)19-22(2)3)20-25-21-40-28-10-8-7-9-27(25)28/h7-15,17,21-23,29-33,38,40H,6,16,18-20H2,1-5H3,(H,39,45)(H,41,44)(H,42,46)/b17-15-/t23-,29-,30-,31-,32-,33-/m0/s1
• InChI Key: RKNFZXGAJUZHGE-WNCHVGMNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₈N₆O₅
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.36861865 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9703	97.03%
Caco-2	-	0.8475	84.75%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5832	58.32%
OATP2B1 inhibitior	+	0.5752	57.52%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.8432	84.32%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9851	98.51%
P-glycoprotein inhibitior	+	0.8632	86.32%
P-glycoprotein substrate	+	0.8443	84.43%
CYP3A4 substrate	+	0.7238	72.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7885	78.85%
CYP3A4 inhibition	+	0.8152	81.52%
CYP2C9 inhibition	-	0.7999	79.99%
CYP2C19 inhibition	-	0.7378	73.78%
CYP2D6 inhibition	-	0.8724	87.24%
CYP1A2 inhibition	-	0.8571	85.71%
CYP2C8 inhibition	+	0.6168	61.68%
CYP inhibitory promiscuity	-	0.7442	74.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5584	55.84%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9452	94.52%
Skin irritation	-	0.7924	79.24%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7671	76.71%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8870	88.70%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.4646	46.46%
Acute Oral Toxicity (c)	III	0.6576	65.76%
Estrogen receptor binding	+	0.7806	78.06%
Androgen receptor binding	+	0.7097	70.97%
Thyroid receptor binding	+	0.6251	62.51%
Glucocorticoid receptor binding	+	0.7139	71.39%
Aromatase binding	-	0.5084	50.84%
PPAR gamma	+	0.7782	77.82%
Honey bee toxicity	-	0.7513	75.13%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.9542	95.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.97%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.37%	97.64%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.82%	88.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.52%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.35%	90.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.18%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.69%	95.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	94.61%	92.12%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.46%	94.66%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.69%	91.81%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.71%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.19%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	90.93%	98.59%
CHEMBL1801	P00747	Plasminogen	90.67%	92.44%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.40%	99.23%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.97%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.68%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	89.49%	90.17%
CHEMBL4073	P09237	Matrix metalloproteinase 7	88.78%	97.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.72%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.08%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.33%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.29%	97.25%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.15%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.92%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.20%	89.62%
CHEMBL4208	P20618	Proteasome component C5	83.54%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.45%	93.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.40%	96.47%
CHEMBL5028	O14672	ADAM10	83.03%	97.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.15%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.94%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.56%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	81.09%	97.79%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.51%	96.21%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.27%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102403286
• LOTUS: LTS0221850
• wikiData: Q105238547