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-methylurea

Details

• Internal ID: 404f0a40-1ea9-49e8-b946-d30f04621779
• 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-methylurea
• SMILES (Canonical): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)N)OC
• SMILES (Isomeric): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)N)OC
• InChI: InChI=1S/C29H27N5O4/c1-29-26(37-3)19(32(2)28(30)36)12-20(38-29)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,(H2,30,36)(H,31,35)
• InChI Key: DBXMGCYZCUKZRO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₇N₅O₄
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.20630436 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 4.15
• 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	+	0.7830	78.30%
Caco-2	-	0.7322	73.22%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5420	54.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9381	93.81%
P-glycoprotein inhibitior	+	0.8595	85.95%
P-glycoprotein substrate	+	0.9048	90.48%
CYP3A4 substrate	+	0.7236	72.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.8288	82.88%
CYP2C9 inhibition	-	0.7405	74.05%
CYP2C19 inhibition	-	0.7137	71.37%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.8274	82.74%
CYP2C8 inhibition	+	0.6929	69.29%
CYP inhibitory promiscuity	-	0.7684	76.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9658	96.58%
Skin irritation	-	0.7953	79.53%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7447	74.47%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6539	65.39%
skin sensitisation	-	0.8876	88.76%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6455	64.55%
Acute Oral Toxicity (c)	III	0.5833	58.33%
Estrogen receptor binding	+	0.8026	80.26%
Androgen receptor binding	+	0.6751	67.51%
Thyroid receptor binding	+	0.6393	63.93%
Glucocorticoid receptor binding	+	0.8610	86.10%
Aromatase binding	+	0.7237	72.37%
PPAR gamma	+	0.7453	74.53%
Honey bee toxicity	-	0.7141	71.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5903	59.03%

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	99.54%	81.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.24%	91.11%
CHEMBL3384	Q16512	Protein kinase N1	98.99%	80.71%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	98.83%	80.00%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	98.69%	96.64%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	98.38%	88.81%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	97.90%	83.10%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	97.48%	89.23%
CHEMBL2801	Q13557	CaM kinase II delta	97.34%	84.49%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	97.15%	85.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.01%	94.45%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	96.89%	88.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.66%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.53%	85.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.50%	95.64%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	96.39%	90.48%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	96.28%	91.83%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	96.11%	91.79%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	95.92%	83.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.60%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	94.81%	80.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.53%	95.89%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	94.22%	94.29%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	93.94%	87.16%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	93.35%	90.95%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	93.09%	91.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.73%	97.09%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	92.35%	81.58%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.16%	91.03%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	91.35%	96.47%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.31%	93.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.42%	95.83%
CHEMBL3835	P51955	Serine/threonine-protein kinase NEK2	89.60%	80.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.49%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.47%	93.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.44%	96.00%
CHEMBL3820	P35557	Hexokinase type IV	89.22%	91.96%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.75%	91.07%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	88.61%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.81%	99.23%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.76%	82.86%
CHEMBL204	P00734	Thrombin	87.26%	96.01%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.12%	86.33%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	86.70%	97.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.47%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	86.43%	98.59%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	85.95%	97.50%
CHEMBL2535	P11166	Glucose transporter	85.54%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.24%	93.99%
CHEMBL4208	P20618	Proteasome component C5	83.03%	90.00%
CHEMBL2971	O60674	Tyrosine-protein kinase JAK2	82.96%	96.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.81%	97.14%
CHEMBL1936	P10721	Stem cell growth factor receptor	82.43%	84.17%
CHEMBL2185	Q96GD4	Serine/threonine-protein kinase Aurora-B	82.12%	96.80%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	80.53%	82.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.28%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.16%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72994934
• LOTUS: LTS0019333
• wikiData: Q103818257