3-Methoxy-2-methyl-4-nitro-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

Details

• Internal ID: 44e7336e-788a-445b-811d-a9912d97d44d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 3-methoxy-2-methyl-4-nitro-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
• InChI: InChI=1S/C27H22N4O5/c1-27-25(35-2)18(31(33)34)11-19(36-27)29-16-9-5-3-7-13(16)21-22-15(12-28-26(22)32)20-14-8-4-6-10-17(14)30(27)24(20)23(21)29/h3-10,18-19,25H,11-12H2,1-2H3,(H,28,32)
• InChI Key: JKMSTDRLBRMIJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂N₄O₅
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.15901982 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7572	75.72%
Caco-2	-	0.7095	70.95%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.3449	34.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8809	88.09%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8859	88.59%
BSEP inhibitior	+	0.9758	97.58%
P-glycoprotein inhibitior	+	0.7474	74.74%
P-glycoprotein substrate	+	0.8476	84.76%
CYP3A4 substrate	+	0.7146	71.46%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	+	0.7090	70.90%
CYP2C9 inhibition	-	0.5196	51.96%
CYP2C19 inhibition	+	0.5380	53.80%
CYP2D6 inhibition	-	0.8641	86.41%
CYP1A2 inhibition	-	0.6456	64.56%
CYP2C8 inhibition	+	0.6841	68.41%
CYP inhibitory promiscuity	+	0.5723	57.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.4542	45.42%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9611	96.11%
Skin irritation	-	0.7860	78.60%
Skin corrosion	-	0.9334	93.34%
Ames mutagenesis	+	0.6846	68.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5828	58.28%
Micronuclear	+	0.9700	97.00%
Hepatotoxicity	+	0.5914	59.14%
skin sensitisation	-	0.8701	87.01%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5980	59.80%
Acute Oral Toxicity (c)	III	0.5927	59.27%
Estrogen receptor binding	+	0.7551	75.51%
Androgen receptor binding	+	0.6748	67.48%
Thyroid receptor binding	+	0.5449	54.49%
Glucocorticoid receptor binding	+	0.7677	76.77%
Aromatase binding	+	0.7235	72.35%
PPAR gamma	+	0.7628	76.28%
Honey bee toxicity	-	0.6710	67.10%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.4561	45.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	99.24%	81.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.37%	85.14%
CHEMBL240	Q12809	HERG	98.25%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.93%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.10%	96.09%
CHEMBL3384	Q16512	Protein kinase N1	97.06%	80.71%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	97.02%	94.29%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	97.01%	80.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	96.86%	88.81%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.84%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.74%	95.56%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	96.63%	96.64%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	96.63%	90.48%
CHEMBL2801	Q13557	CaM kinase II delta	96.42%	84.49%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	95.62%	85.11%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	94.98%	91.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.34%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.14%	85.30%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	93.91%	80.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	93.44%	96.47%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	93.41%	95.83%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	93.11%	89.23%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	92.97%	88.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.88%	95.89%
CHEMBL3820	P35557	Hexokinase type IV	92.83%	91.96%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	92.33%	91.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.93%	87.16%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	91.89%	83.65%
CHEMBL255	P29275	Adenosine A2b receptor	91.39%	98.59%
CHEMBL3038469	P24941	CDK2/Cyclin A	91.06%	91.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.00%	92.88%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	90.42%	90.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.27%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.97%	91.07%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	89.90%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.56%	93.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.50%	96.00%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	89.39%	81.58%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	89.35%	97.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.81%	93.99%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	88.53%	82.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.96%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.64%	95.64%
CHEMBL1936	P10721	Stem cell growth factor receptor	86.87%	84.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.81%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.35%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.11%	91.24%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	85.10%	95.70%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.64%	97.25%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.45%	91.79%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.96%	92.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.47%	93.00%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	81.63%	89.32%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.95%	96.39%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.44%	94.62%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.37%	95.53%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.35%	90.08%
CHEMBL6167	O95835	Serine/threonine-protein kinase LATS1	80.09%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73086852
• LOTUS: LTS0044399
• wikiData: Q104169634