N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(3-bromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

Details

• Internal ID: 796d5a84-7ab5-472f-9c00-d6531dee9fec
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(3-bromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide
• SMILES (Canonical): CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC2=CC(=C(C=C2)O)Br)C
• SMILES (Isomeric): CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC2=CC(=C(C=C2)O)Br)C
• InChI: InChI=1S/C38H50BrN7O10/c1-6-21(4)32-38(55)56-22(5)33(44-30(50)14-12-10-8-7-9-11-13-23-15-16-27(47)24(39)17-23)37(54)45-31(20(2)3)36(53)43-25(18-28(40)48)34(51)42-26(19-29(41)49)35(52)46-32/h7-17,20-22,25-26,31-33,47H,6,18-19H2,1-5H3,(H2,40,48)(H2,41,49)(H,42,51)(H,43,53)(H,44,50)(H,45,54)(H,46,52)
• InChI Key: VJNFPXDPZJZUKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₀BrN₇O₁₀
• Molecular Weight: 844.70 g/mol
• Exact Mass: 843.28025 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9137	91.37%
Caco-2	-	0.8719	87.19%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3727	37.27%
OATP2B1 inhibitior	-	0.5665	56.65%
OATP1B1 inhibitior	+	0.8279	82.79%
OATP1B3 inhibitior	+	0.9259	92.59%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9568	95.68%
BSEP inhibitior	+	0.9665	96.65%
P-glycoprotein inhibitior	+	0.7543	75.43%
P-glycoprotein substrate	+	0.7666	76.66%
CYP3A4 substrate	+	0.6480	64.80%
CYP2C9 substrate	-	0.6256	62.56%
CYP2D6 substrate	-	0.8714	87.14%
CYP3A4 inhibition	-	0.5948	59.48%
CYP2C9 inhibition	-	0.8044	80.44%
CYP2C19 inhibition	-	0.7629	76.29%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.8058	80.58%
CYP2C8 inhibition	+	0.6597	65.97%
CYP inhibitory promiscuity	-	0.8647	86.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7134	71.34%
Carcinogenicity (trinary)	Non-required	0.4844	48.44%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9121	91.21%
Skin irritation	-	0.7981	79.81%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4066	40.66%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8278	82.78%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8742	87.42%
Acute Oral Toxicity (c)	III	0.6215	62.15%
Estrogen receptor binding	+	0.8030	80.30%
Androgen receptor binding	+	0.7793	77.93%
Thyroid receptor binding	+	0.6180	61.80%
Glucocorticoid receptor binding	+	0.6396	63.96%
Aromatase binding	+	0.5747	57.47%
PPAR gamma	+	0.7577	75.77%
Honey bee toxicity	-	0.7840	78.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9267	92.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.37%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.12%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.89%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.95%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.26%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.22%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.82%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.57%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.71%	83.10%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	86.67%	80.00%
CHEMBL3401	O75469	Pregnane X receptor	86.36%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.99%	89.34%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.64%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.03%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.85%	94.80%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.63%	89.50%
CHEMBL1949	P62937	Cyclophilin A	83.32%	98.57%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.91%	92.88%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.32%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	81.22%	94.75%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.00%	98.57%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.70%	100.00%
CHEMBL2443	P49862	Kallikrein 7	80.27%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163062869
• LOTUS: LTS0067457
• wikiData: Q104199513