3,24-Dimethoxy-2-methyl-4-methylimino-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(26),22,24,27-nonaen-16-one

Details

• Internal ID: d7631c96-eb87-49c9-9ece-23a94908119b
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 3,24-dimethoxy-2-methyl-4-methylimino-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(26),22,24,27-nonaen-16-one
• InChI: InChI=1S/C29H26N4O4/c1-29-27(36-4)18(30-2)12-21(37-29)32-19-8-6-5-7-15(19)23-24-17(13-31-28(24)34)22-16-10-9-14(35-3)11-20(16)33(29)26(22)25(23)32/h5-11,21,27H,12-13H2,1-4H3,(H,31,34)
• InChI Key: ZXQPCJUWQQAWKY-UHFFFAOYSA-N
• Popularity: 5 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): 79.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Tan-999
• 124843-68-1
• 3,24-dimethoxy-2-methyl-4-methylimino-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(26),22,24,27-nonaen-16-one
• 126221-75-8
• DTXSID50925451
• 9,13-Epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-1-one, 2,3,10,11,12,13-hexahydro-6,10-dimethoxy-9-methyl-11-(methylimino)-
• 8,11-Dimethoxy-9-methyl-7-(methylimino)-6,7,8,9-tetrahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-16-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7545	75.45%
Caco-2	-	0.5882	58.82%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5352	53.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8686	86.86%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7109	71.09%
BSEP inhibitior	+	0.9720	97.20%
P-glycoprotein inhibitior	+	0.9117	91.17%
P-glycoprotein substrate	+	0.7770	77.70%
CYP3A4 substrate	+	0.7119	71.19%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	+	0.5731	57.31%
CYP2C9 inhibition	-	0.6689	66.89%
CYP2C19 inhibition	-	0.6549	65.49%
CYP2D6 inhibition	-	0.8785	87.85%
CYP1A2 inhibition	-	0.6116	61.16%
CYP2C8 inhibition	+	0.7262	72.62%
CYP inhibitory promiscuity	+	0.5964	59.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6269	62.69%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9566	95.66%
Skin irritation	-	0.7846	78.46%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8149	81.49%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5251	52.51%
skin sensitisation	-	0.8688	86.88%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5073	50.73%
Acute Oral Toxicity (c)	III	0.5808	58.08%
Estrogen receptor binding	+	0.8579	85.79%
Androgen receptor binding	+	0.7568	75.68%
Thyroid receptor binding	+	0.7523	75.23%
Glucocorticoid receptor binding	+	0.8870	88.70%
Aromatase binding	+	0.7136	71.36%
PPAR gamma	+	0.7784	77.84%
Honey bee toxicity	-	0.6591	65.91%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	-	0.4297	42.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.66%	91.11%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	99.18%	81.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	98.71%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.43%	94.45%
CHEMBL3384	Q16512	Protein kinase N1	98.19%	80.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.18%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.91%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.93%	85.30%
CHEMBL2801	Q13557	CaM kinase II delta	96.34%	84.49%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	95.74%	92.67%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	95.42%	83.10%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	94.80%	90.48%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.68%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	94.55%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.51%	89.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	94.44%	87.16%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.25%	94.00%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	94.25%	80.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	94.23%	80.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	94.16%	96.47%
CHEMBL3820	P35557	Hexokinase type IV	93.94%	91.96%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	93.84%	85.11%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	93.80%	88.00%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	93.71%	83.65%
CHEMBL2581	P07339	Cathepsin D	93.49%	98.95%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	93.44%	90.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.33%	86.33%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	93.20%	94.29%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.72%	91.79%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	92.26%	82.50%
CHEMBL255	P29275	Adenosine A2b receptor	91.19%	98.59%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.55%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.12%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.57%	93.03%
CHEMBL240	Q12809	HERG	89.32%	89.76%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	89.25%	88.81%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.77%	91.07%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	88.41%	89.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.30%	97.09%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	87.85%	97.03%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.68%	91.03%
CHEMBL2535	P11166	Glucose transporter	87.58%	98.75%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	87.17%	96.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.06%	82.86%
CHEMBL4208	P20618	Proteasome component C5	86.86%	90.00%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	86.41%	96.64%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.45%	95.53%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	85.19%	91.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.63%	92.62%
CHEMBL3438	Q05513	Protein kinase C zeta	84.33%	88.48%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	83.92%	91.00%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	83.89%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.86%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.79%	94.08%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.22%	80.96%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.04%	93.00%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	83.02%	93.24%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.27%	96.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.19%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 130283
• LOTUS: LTS0179710
• wikiData: Q82899784