N-[1-[[12-benzyl-3-butan-2-yl-16-methyl-9-[(2-nitrocyclopropyl)methyl]-2,5,8,11,14,18-hexaoxo-6-(1-phenylethyl)-21-prop-1-enyl-17-oxa-1,4,7,10,13-pentazabicyclo[17.3.0]docosan-15-yl]amino]-3-(2-nitrocyclopropyl)-1-oxopropan-2-yl]-5-chloro-1-hydroxypyrrole-2-carboxamide

Details

• Internal ID: 11734bbd-b198-467c-942a-3aa6e1d5563a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[1-[[12-benzyl-3-butan-2-yl-16-methyl-9-[(2-nitrocyclopropyl)methyl]-2,5,8,11,14,18-hexaoxo-6-(1-phenylethyl)-21-prop-1-enyl-17-oxa-1,4,7,10,13-pentazabicyclo[17.3.0]docosan-15-yl]amino]-3-(2-nitrocyclopropyl)-1-oxopropan-2-yl]-5-chloro-1-hydroxypyrrole-2-carboxamide
• InChI: InChI=1S/C54H67ClN10O14/c1-6-14-32-22-42-54(73)79-30(5)46(61-49(68)38(24-35-26-41(35)65(77)78)57-50(69)39-19-20-43(55)63(39)74)52(71)58-36(21-31-15-10-8-11-16-31)47(66)56-37(23-34-25-40(34)64(75)76)48(67)60-45(29(4)33-17-12-9-13-18-33)51(70)59-44(28(3)7-2)53(72)62(42)27-32/h6,8-20,28-30,32,34-38,40-42,44-46,74H,7,21-27H2,1-5H3,(H,56,66)(H,57,69)(H,58,71)(H,59,70)(H,60,67)(H,61,68)
• InChI Key: HSSQGTKMQIAYNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₆₇ClN₁₀O₁₄
• Molecular Weight: 1115.60 g/mol
• Exact Mass: 1114.4526745 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8111	81.11%
Caco-2	-	0.8665	86.65%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4293	42.93%
OATP2B1 inhibitior	-	0.7172	71.72%
OATP1B1 inhibitior	+	0.8052	80.52%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.8223	82.23%
OCT2 inhibitior	-	0.7794	77.94%
BSEP inhibitior	+	0.9436	94.36%
P-glycoprotein inhibitior	+	0.7467	74.67%
P-glycoprotein substrate	+	0.8526	85.26%
CYP3A4 substrate	+	0.7473	74.73%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8795	87.95%
CYP3A4 inhibition	+	0.7357	73.57%
CYP2C9 inhibition	-	0.6605	66.05%
CYP2C19 inhibition	-	0.5632	56.32%
CYP2D6 inhibition	-	0.8437	84.37%
CYP1A2 inhibition	-	0.6697	66.97%
CYP2C8 inhibition	+	0.7786	77.86%
CYP inhibitory promiscuity	+	0.6050	60.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.4581	45.81%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.7636	76.36%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6985	69.85%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.6274	62.74%
skin sensitisation	-	0.8291	82.91%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6060	60.60%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	+	0.7765	77.65%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	+	0.6465	64.65%
Glucocorticoid receptor binding	+	0.6865	68.65%
Aromatase binding	+	0.5994	59.94%
PPAR gamma	+	0.7777	77.77%
Honey bee toxicity	-	0.6201	62.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9961	99.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.82%	90.17%
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL3837	P07711	Cathepsin L	95.94%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.51%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.38%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.65%	97.64%
CHEMBL4072	P07858	Cathepsin B	93.39%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.03%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.08%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	90.28%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.50%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.18%	99.17%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	89.01%	81.58%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.80%	98.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.75%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.19%	93.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.17%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.62%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.18%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.08%	97.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.70%	96.47%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.36%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.12%	92.88%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.86%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.33%	97.09%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.75%	95.48%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.48%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.29%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.10%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.54%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.42%	96.90%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.87%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	80.29%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192543
• LOTUS: LTS0184080
• wikiData: Q104168356