4-(Dimethylamino)-3-methoxy-2-methyl-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: 6a220623-9773-416b-abed-f33b35a0375d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 4-(dimethylamino)-3-methoxy-2-methyl-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/C29H28N4O3/c1-29-27(35-4)20(31(2)3)13-21(36-29)32-18-11-7-5-9-15(18)23-24-17(14-30-28(24)34)22-16-10-6-8-12-19(16)33(29)26(22)25(23)32/h5-12,20-21,27H,13-14H2,1-4H3,(H,30,34)
• InChI Key: NJFTXXMZGIINOF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₈N₄O₃
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.21614077 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.70
• 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	+	0.8861	88.61%
Caco-2	-	0.5546	55.46%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.7516	75.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8884	88.84%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.6859	68.59%
BSEP inhibitior	+	0.9258	92.58%
P-glycoprotein inhibitior	+	0.8688	86.88%
P-glycoprotein substrate	+	0.9002	90.02%
CYP3A4 substrate	+	0.7158	71.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7436	74.36%
CYP3A4 inhibition	+	0.5125	51.25%
CYP2C9 inhibition	-	0.6781	67.81%
CYP2C19 inhibition	-	0.7024	70.24%
CYP2D6 inhibition	-	0.8290	82.90%
CYP1A2 inhibition	+	0.5660	56.60%
CYP2C8 inhibition	+	0.6054	60.54%
CYP inhibitory promiscuity	+	0.5272	52.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6314	63.14%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9726	97.26%
Skin irritation	-	0.7919	79.19%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	+	0.6946	69.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7597	75.97%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6414	64.14%
skin sensitisation	-	0.8764	87.64%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5304	53.04%
Acute Oral Toxicity (c)	III	0.6042	60.42%
Estrogen receptor binding	+	0.7681	76.81%
Androgen receptor binding	+	0.6652	66.52%
Thyroid receptor binding	+	0.6890	68.90%
Glucocorticoid receptor binding	+	0.8257	82.57%
Aromatase binding	+	0.7623	76.23%
PPAR gamma	+	0.7140	71.40%
Honey bee toxicity	-	0.6607	66.07%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.5637	56.37%

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	99.60%	81.14%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	98.62%	80.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.42%	91.11%
CHEMBL3384	Q16512	Protein kinase N1	98.38%	80.71%
CHEMBL2801	Q13557	CaM kinase II delta	98.35%	84.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	98.01%	96.64%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	97.81%	94.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.75%	85.14%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	97.70%	85.11%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	96.77%	88.81%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.72%	83.10%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	96.52%	90.48%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.49%	95.56%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	96.48%	83.65%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	96.41%	87.16%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.15%	93.99%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.03%	95.64%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	95.99%	89.23%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	95.81%	91.83%
CHEMBL2581	P07339	Cathepsin D	95.44%	98.95%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	94.96%	88.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.91%	94.45%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	94.60%	81.58%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	94.45%	91.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.19%	89.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	94.07%	80.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	93.82%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.39%	95.89%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.78%	91.79%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	92.78%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.57%	90.08%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	92.51%	90.95%
CHEMBL3820	P35557	Hexokinase type IV	92.16%	91.96%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	92.03%	96.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	91.03%	96.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.91%	94.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.81%	85.30%
CHEMBL255	P29275	Adenosine A2b receptor	90.61%	98.59%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.52%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.13%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.53%	97.14%
CHEMBL6167	O95835	Serine/threonine-protein kinase LATS1	88.37%	98.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.89%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	87.56%	97.50%
CHEMBL2971	O60674	Tyrosine-protein kinase JAK2	86.78%	96.66%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	86.59%	89.32%
CHEMBL2996	Q05655	Protein kinase C delta	86.36%	97.79%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.07%	89.44%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	85.48%	97.03%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	85.41%	82.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.09%	99.23%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.50%	88.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.09%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.77%	93.00%
CHEMBL1936	P10721	Stem cell growth factor receptor	83.52%	84.17%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.90%	82.86%
CHEMBL3529	Q14164	Inhibitor of nuclear factor kappa B kinase epsilon subunit	82.38%	98.19%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.35%	81.29%
CHEMBL228	P31645	Serotonin transporter	81.70%	95.51%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.21%	96.67%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	80.37%	97.15%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.21%	92.67%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.20%	98.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 17975556
• LOTUS: LTS0147699
• wikiData: Q104172557