1-(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)-1-methylthiourea

Details

• Internal ID: adb6ada0-670f-452c-9bb5-50b942a5a70e
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 1-(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)-1-methylthiourea
• InChI: InChI=1S/C29H27N5O3S/c1-29-26(36-3)19(32(2)28(30)38)12-20(37-29)33-17-10-6-4-8-14(17)22-23-16(13-31-27(23)35)21-15-9-5-7-11-18(15)34(29)25(21)24(22)33/h4-11,19-20,26H,12-13H2,1-3H3,(H2,30,38)(H,31,35)
• InChI Key: FOUWKDQXQMBZFO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₇N₅O₃S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.18346091 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8075	80.75%
Caco-2	-	0.6686	66.86%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.6915	69.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8824	88.24%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9266	92.66%
P-glycoprotein inhibitior	+	0.8719	87.19%
P-glycoprotein substrate	+	0.9006	90.06%
CYP3A4 substrate	+	0.7195	71.95%
CYP2C9 substrate	-	0.6189	61.89%
CYP2D6 substrate	-	0.8824	88.24%
CYP3A4 inhibition	-	0.6574	65.74%
CYP2C9 inhibition	-	0.5878	58.78%
CYP2C19 inhibition	-	0.5603	56.03%
CYP2D6 inhibition	-	0.8797	87.97%
CYP1A2 inhibition	-	0.5714	57.14%
CYP2C8 inhibition	+	0.6567	65.67%
CYP inhibitory promiscuity	+	0.5723	57.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5650	56.50%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9706	97.06%
Skin irritation	-	0.7745	77.45%
Skin corrosion	-	0.9297	92.97%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7689	76.89%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6329	63.29%
skin sensitisation	-	0.8548	85.48%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6474	64.74%
Acute Oral Toxicity (c)	III	0.5664	56.64%
Estrogen receptor binding	+	0.8290	82.90%
Androgen receptor binding	+	0.6709	67.09%
Thyroid receptor binding	+	0.6931	69.31%
Glucocorticoid receptor binding	+	0.8543	85.43%
Aromatase binding	+	0.7119	71.19%
PPAR gamma	+	0.7930	79.30%
Honey bee toxicity	-	0.6781	67.81%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.4513	45.13%

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	99.51%	81.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.20%	96.09%
CHEMBL3384	Q16512	Protein kinase N1	99.06%	80.71%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	98.79%	80.00%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	98.60%	96.64%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	98.09%	83.10%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	98.01%	88.81%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.88%	85.14%
CHEMBL2801	Q13557	CaM kinase II delta	97.41%	84.49%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	97.24%	88.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.17%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	96.97%	85.11%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	96.77%	89.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	96.18%	91.83%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.82%	95.64%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	95.82%	94.29%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	95.71%	90.48%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.64%	95.89%
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.07%	91.79%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	94.41%	83.65%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	94.39%	80.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.85%	89.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	93.66%	87.16%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	93.33%	91.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	93.32%	90.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.23%	97.09%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	92.59%	81.58%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	92.37%	95.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.85%	93.03%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.31%	91.03%
CHEMBL3820	P35557	Hexokinase type IV	91.27%	91.96%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	90.89%	96.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.62%	94.00%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	90.60%	97.03%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	90.32%	96.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.69%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.97%	93.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	88.81%	82.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.72%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.67%	90.08%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	86.97%	97.50%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	86.78%	89.32%
CHEMBL255	P29275	Adenosine A2b receptor	85.91%	98.59%
CHEMBL3835	P51955	Serine/threonine-protein kinase NEK2	85.70%	80.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.97%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL4208	P20618	Proteasome component C5	84.39%	90.00%
CHEMBL2535	P11166	Glucose transporter	84.21%	98.75%
CHEMBL2971	O60674	Tyrosine-protein kinase JAK2	84.20%	96.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.54%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.23%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.80%	91.07%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	81.59%	82.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.51%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	81.50%	90.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.02%	88.56%
CHEMBL6167	O95835	Serine/threonine-protein kinase LATS1	80.65%	98.33%
CHEMBL2996	Q05655	Protein kinase C delta	80.46%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78094795
• LOTUS: LTS0159801
• wikiData: Q104166637