4-(Dimethylamino)-11-hydroxy-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(13),9,11,14,19,21,23,25,27-nonaen-16-one

Details

• Internal ID: 46eb11b0-0f03-438f-993c-03795abcc31e
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 4-(dimethylamino)-11-hydroxy-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(13),9,11,14,19,21,23,25,27-nonaen-16-one
• SMILES (Canonical): CC12C(C(CC(O1)N3C4=C(C=C(C=C4)O)C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C)OC
• SMILES (Isomeric): CC12C(C(CC(O1)N3C4=C(C=C(C=C4)O)C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C)OC
• InChI: InChI=1S/C29H28N4O4/c1-29-27(36-4)20(31(2)3)12-21(37-29)32-18-10-9-14(34)11-16(18)23-24-17(13-30-28(24)35)22-15-7-5-6-8-19(15)33(29)26(22)25(23)32/h5-11,20-21,27,34H,12-13H2,1-4H3,(H,30,35)
• InChI Key: LVLYMBVESGUOQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₈N₄O₄
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.21105539 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.40
• H-Bond Acceptor: 7
• 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	+	0.6714	67.14%
Caco-2	-	0.6589	65.89%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5459	54.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8565	85.65%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7359	73.59%
BSEP inhibitior	+	0.7516	75.16%
P-glycoprotein inhibitior	+	0.8268	82.68%
P-glycoprotein substrate	+	0.9138	91.38%
CYP3A4 substrate	+	0.7197	71.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7454	74.54%
CYP3A4 inhibition	-	0.6695	66.95%
CYP2C9 inhibition	-	0.7597	75.97%
CYP2C19 inhibition	-	0.7823	78.23%
CYP2D6 inhibition	-	0.8466	84.66%
CYP1A2 inhibition	-	0.7034	70.34%
CYP2C8 inhibition	+	0.7573	75.73%
CYP inhibitory promiscuity	-	0.5187	51.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6359	63.59%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9598	95.98%
Skin irritation	-	0.7884	78.84%
Skin corrosion	-	0.9378	93.78%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5129	51.29%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6840	68.40%
Acute Oral Toxicity (c)	III	0.5998	59.98%
Estrogen receptor binding	+	0.7410	74.10%
Androgen receptor binding	+	0.7382	73.82%
Thyroid receptor binding	+	0.6654	66.54%
Glucocorticoid receptor binding	+	0.8413	84.13%
Aromatase binding	+	0.7035	70.35%
PPAR gamma	+	0.7074	70.74%
Honey bee toxicity	-	0.6848	68.48%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.4764	47.64%

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	99.63%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.28%	85.14%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	99.19%	81.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.01%	96.09%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	98.84%	80.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	98.63%	91.79%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	98.32%	85.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	98.26%	95.64%
CHEMBL3384	Q16512	Protein kinase N1	97.84%	80.71%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	97.61%	96.64%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	97.28%	94.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.22%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.14%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.82%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.62%	83.10%
CHEMBL2801	Q13557	CaM kinase II delta	96.31%	84.49%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	95.84%	80.00%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	95.43%	89.23%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	95.34%	88.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.23%	93.99%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	95.08%	90.48%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	94.95%	83.65%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	94.77%	91.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.56%	95.89%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	93.56%	97.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.49%	86.33%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	93.44%	88.81%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	93.05%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.04%	94.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.32%	87.16%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	90.68%	81.58%
CHEMBL3820	P35557	Hexokinase type IV	90.33%	91.96%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.92%	91.07%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.80%	89.44%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.73%	91.03%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	89.31%	91.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.23%	90.08%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.75%	95.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.37%	93.03%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	88.03%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.92%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.82%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.80%	99.23%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.46%	90.95%
CHEMBL2535	P11166	Glucose transporter	86.83%	98.75%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	86.43%	88.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.22%	93.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.67%	97.14%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	84.68%	95.70%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.67%	85.49%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	83.15%	97.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.94%	92.67%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	82.29%	89.32%
CHEMBL3529	Q14164	Inhibitor of nuclear factor kappa B kinase epsilon subunit	82.11%	98.19%
CHEMBL1936	P10721	Stem cell growth factor receptor	81.92%	84.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.53%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.46%	94.75%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	81.25%	82.50%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.20%	82.86%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.55%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	80.48%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837168
• LOTUS: LTS0263999
• wikiData: Q105157915