N-hydroxy-N-(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)formamide

Details

• Internal ID: d02a369d-77d6-48e7-93b4-76568a8462e8
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: N-hydroxy-N-(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)formamide
• SMILES (Canonical): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C=O)O)OC
• SMILES (Isomeric): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C=O)O)OC
• InChI: InChI=1S/C28H24N4O5/c1-28-26(36-2)19(30(35)13-33)11-20(37-28)31-17-9-5-3-7-14(17)22-23-16(12-29-27(23)34)21-15-8-4-6-10-18(15)32(28)25(21)24(22)31/h3-10,13,19-20,26,35H,11-12H2,1-2H3,(H,29,34)
• InChI Key: AWNDXYCYGMVRMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄N₄O₅
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.17466988 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4800	48.00%
Caco-2	-	0.7411	74.11%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3657	36.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8525	85.25%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8109	81.09%
BSEP inhibitior	+	0.9495	94.95%
P-glycoprotein inhibitior	+	0.7951	79.51%
P-glycoprotein substrate	+	0.8687	86.87%
CYP3A4 substrate	+	0.7188	71.88%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	+	0.5191	51.91%
CYP2C9 inhibition	-	0.6747	67.47%
CYP2C19 inhibition	-	0.6860	68.60%
CYP2D6 inhibition	-	0.8841	88.41%
CYP1A2 inhibition	-	0.8103	81.03%
CYP2C8 inhibition	+	0.7345	73.45%
CYP inhibitory promiscuity	-	0.6471	64.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5496	54.96%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9642	96.42%
Skin irritation	-	0.7769	77.69%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	+	0.6346	63.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.3792	37.92%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8634	86.34%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5215	52.15%
Acute Oral Toxicity (c)	III	0.5728	57.28%
Estrogen receptor binding	+	0.7381	73.81%
Androgen receptor binding	+	0.6926	69.26%
Thyroid receptor binding	+	0.5209	52.09%
Glucocorticoid receptor binding	+	0.8091	80.91%
Aromatase binding	+	0.6899	68.99%
PPAR gamma	+	0.7168	71.68%
Honey bee toxicity	-	0.6471	64.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.5615	56.15%

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	99.42%	81.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.98%	91.11%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	97.99%	80.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	97.96%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.93%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.74%	85.14%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	97.42%	88.81%
CHEMBL3384	Q16512	Protein kinase N1	97.26%	80.71%
CHEMBL2801	Q13557	CaM kinase II delta	97.25%	84.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.25%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	96.21%	85.11%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	95.97%	83.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.58%	89.00%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	95.54%	94.29%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	95.40%	80.00%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	94.92%	90.48%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	94.85%	88.00%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL240	Q12809	HERG	93.89%	89.76%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	93.63%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.53%	95.89%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	93.38%	96.64%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	93.23%	91.83%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.91%	95.64%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	92.73%	89.23%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	92.23%	91.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	92.08%	90.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.89%	95.83%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	90.74%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.70%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.65%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.44%	91.03%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	90.18%	87.16%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	90.11%	81.58%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.73%	93.99%
CHEMBL3820	P35557	Hexokinase type IV	89.14%	91.96%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.79%	89.44%
CHEMBL255	P29275	Adenosine A2b receptor	88.00%	98.59%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.00%	94.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.80%	91.79%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.53%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.09%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.97%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.61%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.28%	99.23%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.09%	98.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.03%	91.07%
CHEMBL2971	O60674	Tyrosine-protein kinase JAK2	85.10%	96.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.00%	97.09%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	84.88%	97.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.05%	85.30%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.56%	88.56%
CHEMBL4208	P20618	Proteasome component C5	82.23%	90.00%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	81.76%	82.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.79%	95.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85136117
• LOTUS: LTS0113214
• wikiData: Q103816501