N-[4-[(3S)-19-[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaen-3-yl]butyl]-2,2,2-trifluoroacetamide

Details

• Internal ID: e91980da-2220-4815-9fb2-d260a6ca49de
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
• IUPAC Name: N-[4-[(3S)-19-[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaen-3-yl]butyl]-2,2,2-trifluoroacetamide
• InChI: InChI=1S/C32H31F3N2O10/c1-13-10-16-22(18(38)11-13)24-25(37-17(30(43)47-29(16)37)7-3-4-9-36-31(44)32(33,34)35)28(42)23-15(27(24)41)6-5-8-20(23)46-21-12-19(39)26(40)14(2)45-21/h5-6,8,10-11,14,17,19,21,26,29,38-40H,3-4,7,9,12H2,1-2H3,(H,36,44)/t14?,17-,19-,21-,26-,29?/m0/s1
• InChI Key: YTNRRHWTGTXECY-VDADGNSGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₁F₃N₂O₁₀
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.19307968 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8438	84.38%
Caco-2	-	0.8493	84.93%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7747	77.47%
OATP2B1 inhibitior	+	0.5619	56.19%
OATP1B1 inhibitior	+	0.8588	85.88%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8566	85.66%
BSEP inhibitior	+	0.9031	90.31%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.8200	82.00%
CYP3A4 substrate	+	0.7325	73.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.7888	78.88%
CYP2C9 inhibition	-	0.6743	67.43%
CYP2C19 inhibition	-	0.6644	66.44%
CYP2D6 inhibition	-	0.8811	88.11%
CYP1A2 inhibition	-	0.7568	75.68%
CYP2C8 inhibition	+	0.6770	67.70%
CYP inhibitory promiscuity	-	0.6400	64.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Danger	0.4413	44.13%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9371	93.71%
Skin irritation	-	0.7643	76.43%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	+	0.5763	57.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5350	53.50%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8525	85.25%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7264	72.64%
Acute Oral Toxicity (c)	III	0.6220	62.20%
Estrogen receptor binding	+	0.8367	83.67%
Androgen receptor binding	+	0.7704	77.04%
Thyroid receptor binding	+	0.5872	58.72%
Glucocorticoid receptor binding	+	0.7249	72.49%
Aromatase binding	+	0.5873	58.73%
PPAR gamma	+	0.7510	75.10%
Honey bee toxicity	-	0.7254	72.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9583	95.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.38%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.69%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.72%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.09%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.19%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.75%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.05%	96.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.87%	95.17%
CHEMBL2535	P11166	Glucose transporter	91.75%	98.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.31%	97.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.56%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.45%	97.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.58%	91.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.05%	93.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.04%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.88%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.97%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.85%	99.17%
CHEMBL5028	O14672	ADAM10	85.27%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.97%	94.00%
CHEMBL4530	P00488	Coagulation factor XIII	84.94%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.51%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	84.49%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.04%	97.14%
CHEMBL220	P22303	Acetylcholinesterase	82.83%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.39%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.89%	82.69%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.06%	90.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.75%	91.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.49%	99.15%
CHEMBL4805	Q99572	P2X purinoceptor 7	80.31%	97.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.18%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187137
• LOTUS: LTS0017889
• wikiData: Q105361764