(2R)-2-methyl-N-[2-(11-methylsulfanyl-12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]butanamide

Details

Top
Internal ID f839f330-f8a7-4039-91ad-bca53b115ec5
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridones > Pyrido[2,3,4-kl]acridones
IUPAC Name (2R)-2-methyl-N-[2-(11-methylsulfanyl-12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]butanamide
SMILES (Canonical) CCC(C)C(=O)NCCC1=C(C(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)SC
SMILES (Isomeric) CC[C@@H](C)C(=O)NCCC1=C(C(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)SC
InChI InChI=1S/C23H23N3O2S/c1-4-13(2)23(28)25-12-10-16-19-18-15(14-7-5-6-8-17(14)26-19)9-11-24-20(18)21(27)22(16)29-3/h5-9,11,13H,4,10,12H2,1-3H3,(H,25,28)/t13-/m1/s1
InChI Key GIQPSULESBAFGF-CYBMUJFWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H23N3O2S
Molecular Weight 405.50 g/mol
Exact Mass 405.15109816 g/mol
Topological Polar Surface Area (TPSA) 97.20 Ų
XlogP 4.00

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R)-2-methyl-N-[2-(11-methylsulfanyl-12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]butanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1914 P06276 Butyrylcholinesterase 99.64% 95.00%
CHEMBL2581 P07339 Cathepsin D 99.10% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.40% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.60% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 95.08% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.47% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.91% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 93.91% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.47% 91.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.16% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.09% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.34% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.18% 94.00%
CHEMBL1781 P11387 DNA topoisomerase I 85.74% 97.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.82% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.50% 83.57%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.40% 92.29%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.21% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.12% 86.33%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.83% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 80.07% 90.17%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 163104126
LOTUS LTS0251180
wikiData Q105009153