(1S,9R,10S,12R,15R,16R)-12,14,14,19-tetramethyl-16-[3-[2-(methylamino)ethyl]-1H-indol-2-yl]-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6-trien-12-ol

Details

• Internal ID: 1352dffd-b855-4e80-98da-b342b507cbf0
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (1S,9R,10S,12R,15R,16R)-12,14,14,19-tetramethyl-16-[3-[2-(methylamino)ethyl]-1H-indol-2-yl]-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6-trien-12-ol
• SMILES (Canonical): CC1(CC(CC2C1C(C34C2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCNC)(C)O)C
• SMILES (Isomeric): C[C@]1(C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCNC)C(C1)(C)C)O
• InChI: InChI=1S/C32H42N4O/c1-29(2)19-30(3,37)18-23-26(29)27(28-21(14-16-33-4)20-10-6-8-12-24(20)34-28)31-15-17-36(5)32(23,31)35-25-13-9-7-11-22(25)31/h6-13,23,26-27,33-35,37H,14-19H2,1-5H3/t23-,26-,27-,30+,31+,32+/m0/s1
• InChI Key: STAWTYGVTDPQIW-DOTAZMPVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂N₄O
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.33586198 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: 5.20

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.26%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	97.69%	95.00%
CHEMBL222	P23975	Norepinephrine transporter	97.29%	96.06%
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.73%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.77%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	94.25%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.82%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	93.66%	94.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.95%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.75%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.19%	90.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	88.43%	91.79%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	88.10%	97.15%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	88.10%	96.39%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.17%	93.99%
CHEMBL5028	O14672	ADAM10	87.08%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.97%	82.69%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.81%	94.62%
CHEMBL233	P35372	Mu opioid receptor	86.39%	97.93%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.37%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.27%	90.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.63%	88.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.59%	95.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.91%	93.03%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.49%	96.25%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.09%	85.83%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.65%	92.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.54%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.14%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.97%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.62%	95.89%

Plants that contains it

• Flindersia fournieri

Cross-Links

• PubChem: 163195553
• LOTUS: LTS0093377
• wikiData: Q105260098