2-amino-1-N-[7-(chloromethyl)-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide

Details

• Internal ID: c376f9c6-0842-4035-b302-0e7d85d300d4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-amino-1-N-[7-(chloromethyl)-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
• InChI: InChI=1S/C61H81ClN12O18/c1-24(2)41-57(85)73-21-32(75)19-34(73)56(84)69(12)22-37(77)71(14)30(10)60(88)91-36(20-62)45(55(83)65-41)68-53(81)39-40(63)49(79)29(9)51-46(39)64-44-33(17-16-27(7)50(44)92-51)52(80)67-43-31(11)90-61(89)47(26(5)6)72(15)38(78)23-70(13)59(87)48-35(76)18-28(8)74(48)58(86)42(25(3)4)66-54(43)82/h16-17,24-26,28,30-31,34-36,41-43,45,47-48,76H,18-23,63H2,1-15H3,(H,65,83)(H,66,82)(H,67,80)(H,68,81)
• InChI Key: PDIWXPNEMYRKFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₁ClN₁₂O₁₈
• Molecular Weight: 1305.80 g/mol
• Exact Mass: 1304.5480315 g/mol
• Topological Polar Surface Area (TPSA): 393.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): -1.15
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8547	85.47%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4314	43.14%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8515	85.15%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.7446	74.46%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9834	98.34%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.8657	86.57%
CYP3A4 substrate	+	0.7448	74.48%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.8396	83.96%
CYP2C9 inhibition	-	0.7929	79.29%
CYP2C19 inhibition	-	0.8080	80.80%
CYP2D6 inhibition	-	0.8608	86.08%
CYP1A2 inhibition	-	0.8965	89.65%
CYP2C8 inhibition	+	0.7990	79.90%
CYP inhibitory promiscuity	-	0.8832	88.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5080	50.80%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7758	77.58%
Skin corrosion	-	0.9306	93.06%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7020	70.20%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7253	72.53%
skin sensitisation	-	0.8627	86.27%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5764	57.64%
Acute Oral Toxicity (c)	III	0.4427	44.27%
Estrogen receptor binding	+	0.7997	79.97%
Androgen receptor binding	+	0.8004	80.04%
Thyroid receptor binding	+	0.6445	64.45%
Glucocorticoid receptor binding	+	0.7169	71.69%
Aromatase binding	+	0.8156	81.56%
PPAR gamma	+	0.8471	84.71%
Honey bee toxicity	-	0.6469	64.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9241	92.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	97.83%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.14%	98.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	92.72%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.54%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.50%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.48%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.45%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.94%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.78%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.16%	91.11%
CHEMBL4072	P07858	Cathepsin B	85.91%	93.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.50%	96.90%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.60%	91.24%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.97%	88.42%
CHEMBL3837	P07711	Cathepsin L	82.39%	96.61%
CHEMBL5028	O14672	ADAM10	82.26%	97.50%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.76%	96.39%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.75%	85.83%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.69%	89.34%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.53%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.23%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.66%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.51%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.50%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.06%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74429928
• LOTUS: LTS0071307
• wikiData: Q104194395