Fradcarbazole A

Details

• Internal ID: 4d07f7f0-b20e-4b4d-a812-5f49dd97073d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2S,3R,4R,6R)-4-[[5-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-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-8,10,12,14,19,21,23,25,27-nonaen-16-one
• SMILES (Canonical): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C9=NC=C(S9)C1=CNC2=CC=CC=C21)OC
• SMILES (Isomeric): C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C9=NC=C(S9)C1=CNC2=CC=CC=C21)OC
• InChI: InChI=1S/C39H32N6O3S/c1-39-36(47-3)28(43(2)38-42-19-29(49-38)23-17-40-25-13-7-4-10-20(23)25)16-30(48-39)44-26-14-8-5-11-21(26)32-33-24(18-41-37(33)46)31-22-12-6-9-15-27(22)45(39)35(31)34(32)44/h4-15,17,19,28,30,36,40H,16,18H2,1-3H3,(H,41,46)/t28-,30-,36-,39+/m1/s1
• InChI Key: SOGUXZBEONSYNB-LIGDEFGWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₂N₆O₃S
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.22566008 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 6.60

Synonyms

• (2S,3R,4R,6R)-4-((5-(1H-indol-3-yl)-1,3-thiazol-2-yl)-methylamino)-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-8,10,12,14,19,21,23,25,27-nonaen-16-one
• (2S,3R,4R,6R)-4-[[5-(1H-indol-3-yl)-1,3-thiazol-2-yl]-methylamino]-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-8,10,12,14,19,21,23,25,27-nonaen-16-one
• RefChem:141484
• 3'-N-(5-(1H-indol-3-yl)-Thioazol-2-yl)staurosporine
• CHEMBL4464833
• CHEBI:215378

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.86%	81.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.25%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	99.17%	85.30%
CHEMBL3384	Q16512	Protein kinase N1	98.45%	80.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.34%	85.14%
CHEMBL2801	Q13557	CaM kinase II delta	97.92%	84.49%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	97.79%	80.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.68%	90.08%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	97.34%	83.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.33%	91.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.32%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.20%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.17%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.13%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	97.03%	85.11%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	96.91%	88.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	96.61%	89.44%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	96.30%	88.81%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	96.21%	94.29%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	96.05%	83.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.00%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	95.92%	98.59%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.85%	93.10%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	95.41%	90.48%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	95.39%	87.16%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	95.31%	96.47%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	94.95%	81.58%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	94.85%	93.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.53%	95.89%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	94.49%	91.83%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	94.38%	82.86%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	94.19%	85.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	93.35%	94.75%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	92.89%	89.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.82%	95.64%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.58%	93.99%
CHEMBL2637	P53779	c-Jun N-terminal kinase 3	92.51%	92.75%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	92.40%	80.96%
CHEMBL3524	P56524	Histone deacetylase 4	92.26%	92.97%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	92.13%	96.67%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	91.85%	96.64%
CHEMBL5543	Q9Y463	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	91.51%	94.70%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	91.37%	95.50%
CHEMBL2535	P11166	Glucose transporter	91.27%	98.75%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	91.21%	96.39%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.92%	92.67%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.82%	91.38%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	90.78%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.73%	99.23%
CHEMBL3820	P35557	Hexokinase type IV	90.68%	91.96%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.60%	95.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.40%	95.83%
CHEMBL1951	P21397	Monoamine oxidase A	89.77%	91.49%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.44%	92.88%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.08%	100.00%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	89.04%	91.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.01%	94.62%
CHEMBL202	P00374	Dihydrofolate reductase	88.77%	89.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.65%	91.07%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.60%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.55%	86.33%
CHEMBL3920	Q04759	Protein kinase C theta	88.21%	97.69%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.03%	90.95%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.74%	95.36%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.73%	93.65%
CHEMBL2996	Q05655	Protein kinase C delta	87.68%	97.79%
CHEMBL308	P06493	Cyclin-dependent kinase 1	87.61%	91.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.41%	92.68%
CHEMBL2971	O60674	Tyrosine-protein kinase JAK2	86.44%	96.66%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.42%	94.08%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.01%	91.03%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.79%	96.77%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.18%	89.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.86%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.81%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.82%	93.03%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.57%	88.42%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.09%	83.00%
CHEMBL4302	P08183	P-glycoprotein 1	82.63%	92.98%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.47%	80.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.45%	95.53%
CHEMBL240	Q12809	HERG	82.32%	89.76%
CHEMBL1781	P11387	DNA topoisomerase I	81.87%	97.00%
CHEMBL3835	P51955	Serine/threonine-protein kinase NEK2	81.75%	80.33%
CHEMBL4208	P20618	Proteasome component C5	81.22%	90.00%
CHEMBL1900	P15121	Aldose reductase	81.07%	92.38%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.47%	97.56%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.29%	85.00%

Plants that contains it

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Cross-Links

• PubChem: 71517117
• LOTUS: LTS0062100
• wikiData: Q105256934