N-(3-methoxy-2-methyl-16-oxo-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-4-yl)-N-methylformamide

Details

• Internal ID: 1b07d045-1e33-4f95-ab58-3f48963f6ce2
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: N-(3-methoxy-2-methyl-16-oxo-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-4-yl)-N-methylformamide
• InChI: InChI=1S/C29H26N4O4/c1-29-27(36-3)20(31(2)14-34)12-21(37-29)32-18-10-6-4-8-15(18)23-24-17(13-30-28(24)35)22-16-9-5-7-11-19(16)33(29)26(22)25(23)32/h4-11,14,20-21,27H,12-13H2,1-3H3,(H,30,35)
• InChI Key: YPVWBABADFXCPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₆N₄O₄
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.19540532 g/mol
• Topological Polar Surface Area (TPSA): 77.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.22
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7144	71.44%
Caco-2	-	0.6365	63.65%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5478	54.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8629	86.29%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8359	83.59%
BSEP inhibitior	+	0.9630	96.30%
P-glycoprotein inhibitior	+	0.8745	87.45%
P-glycoprotein substrate	+	0.8890	88.90%
CYP3A4 substrate	+	0.7271	72.71%
CYP2C9 substrate	+	0.6060	60.60%
CYP2D6 substrate	-	0.8852	88.52%
CYP3A4 inhibition	-	0.5938	59.38%
CYP2C9 inhibition	-	0.6041	60.41%
CYP2C19 inhibition	-	0.7036	70.36%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	-	0.7245	72.45%
CYP2C8 inhibition	+	0.6779	67.79%
CYP inhibitory promiscuity	-	0.5236	52.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6052	60.52%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9691	96.91%
Skin irritation	-	0.7993	79.93%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	+	0.6746	67.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7963	79.63%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5752	57.52%
Acute Oral Toxicity (c)	III	0.6212	62.12%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	+	0.6962	69.62%
Thyroid receptor binding	+	0.6390	63.90%
Glucocorticoid receptor binding	+	0.8709	87.09%
Aromatase binding	+	0.7194	71.94%
PPAR gamma	+	0.7067	70.67%
Honey bee toxicity	-	0.6580	65.80%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.4808	48.08%

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	99.45%	81.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.03%	95.56%
CHEMBL3384	Q16512	Protein kinase N1	97.98%	80.71%
CHEMBL2801	Q13557	CaM kinase II delta	97.96%	84.49%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	97.95%	80.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	97.43%	83.65%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	97.29%	83.10%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	96.98%	85.11%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	96.94%	94.29%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	96.88%	96.64%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.83%	95.64%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	96.53%	88.81%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	96.17%	90.48%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	95.78%	88.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.71%	94.45%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	95.42%	91.83%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.15%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.06%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	94.90%	81.58%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.85%	90.08%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	94.59%	80.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.54%	85.30%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	94.04%	91.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	93.91%	87.16%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.14%	93.99%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	92.64%	96.47%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	92.54%	89.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	92.28%	95.83%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	92.27%	96.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	92.23%	90.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.45%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.64%	96.00%
CHEMBL3820	P35557	Hexokinase type IV	90.56%	91.96%
CHEMBL255	P29275	Adenosine A2b receptor	90.55%	98.59%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.03%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.65%	91.03%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.53%	89.44%
CHEMBL2971	O60674	Tyrosine-protein kinase JAK2	88.35%	96.66%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.06%	98.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.94%	91.79%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	87.76%	89.32%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.10%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.96%	93.03%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	86.81%	82.50%
CHEMBL6167	O95835	Serine/threonine-protein kinase LATS1	86.17%	98.33%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.02%	88.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.99%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.54%	91.07%
CHEMBL1936	P10721	Stem cell growth factor receptor	85.12%	84.17%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	84.98%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.17%	97.09%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	83.39%	97.03%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.98%	100.00%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.83%	81.29%
CHEMBL228	P31645	Serotonin transporter	81.61%	95.51%
CHEMBL2996	Q05655	Protein kinase C delta	81.41%	97.79%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.15%	95.53%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.00%	95.36%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.50%	85.49%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.04%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162844934
• LOTUS: LTS0193840
• wikiData: Q105351886