5,6-Dimethoxy-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one

Details

• Internal ID: e646ca47-25ac-49fb-8531-432e0f71fd7c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 5,6-dimethoxy-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one
• InChI: InChI=1S/C28H23N3O4/c1-14-26(33-2)28(34-3)12-20(35-14)30-18-10-6-4-8-15(18)22-23-17(13-29-27(23)32)21-16-9-5-7-11-19(16)31(28)25(21)24(22)30/h4-11,20H,12-13H2,1-3H3,(H,29,32)
• InChI Key: QNEZMBLJZLTXBD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₃N₃O₄
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.16885622 g/mol
• Topological Polar Surface Area (TPSA): 66.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 5.26
• H-Bond Acceptor: 6
• 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	+	0.9291	92.91%
Caco-2	+	0.5414	54.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4468	44.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9337	93.37%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9793	97.93%
P-glycoprotein inhibitior	+	0.8653	86.53%
P-glycoprotein substrate	+	0.7341	73.41%
CYP3A4 substrate	+	0.6803	68.03%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.8868	88.68%
CYP3A4 inhibition	-	0.7251	72.51%
CYP2C9 inhibition	-	0.7681	76.81%
CYP2C19 inhibition	-	0.7387	73.87%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	-	0.5730	57.30%
CYP2C8 inhibition	+	0.6514	65.14%
CYP inhibitory promiscuity	+	0.5175	51.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5914	59.14%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9644	96.44%
Skin irritation	-	0.7887	78.87%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	+	0.5982	59.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.6802	68.02%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6447	64.47%
skin sensitisation	-	0.8779	87.79%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5805	58.05%
Acute Oral Toxicity (c)	III	0.5846	58.46%
Estrogen receptor binding	+	0.8434	84.34%
Androgen receptor binding	+	0.6490	64.90%
Thyroid receptor binding	+	0.7055	70.55%
Glucocorticoid receptor binding	+	0.8028	80.28%
Aromatase binding	+	0.7166	71.66%
PPAR gamma	+	0.7971	79.71%
Honey bee toxicity	-	0.7710	77.10%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.3830	38.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.39%	85.14%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	98.56%	87.16%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	97.99%	94.29%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	97.82%	81.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.15%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.86%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.59%	83.10%
CHEMBL3384	Q16512	Protein kinase N1	96.37%	80.71%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	95.47%	83.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.33%	89.00%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	93.42%	89.32%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	93.40%	91.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.46%	94.45%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.22%	91.79%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.17%	93.03%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	91.96%	96.47%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	91.87%	90.95%
CHEMBL2801	Q13557	CaM kinase II delta	91.33%	84.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.28%	94.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	90.79%	88.81%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	90.60%	80.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.25%	96.00%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	90.16%	80.00%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	90.02%	81.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.43%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.33%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.31%	85.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.88%	92.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.73%	93.65%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.25%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	87.69%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	87.22%	96.64%
CHEMBL2535	P11166	Glucose transporter	86.64%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.03%	90.08%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	85.92%	90.48%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.68%	95.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.36%	97.14%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	84.91%	88.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.03%	96.39%
CHEMBL3820	P35557	Hexokinase type IV	83.66%	91.96%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	83.55%	82.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.99%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	81.62%	94.75%
CHEMBL1936	P10721	Stem cell growth factor receptor	81.57%	84.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.99%	88.56%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	80.63%	97.03%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	80.48%	95.70%
CHEMBL255	P29275	Adenosine A2b receptor	80.36%	98.59%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.21%	89.44%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72501072
• LOTUS: LTS0003796
• wikiData: Q104195992