Details of the Drug

General Information of Drug (ID: DMPNQ27)

Drug Name
Il-94
Synonyms CHEMBL2386715; Il-94; GTPL8132; SCHEMBL15216595; BDBM50434330
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 422.5
Topological Polar Surface Area (xlogp) 2.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H23FN8O
IUPAC Name
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(6-fluoro-1H-indazol-4-yl)methyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
Canonical SMILES
COCCN(CC1=C2C=NNC2=CC(=C1)F)C3=NC=CC(=N3)NC4=NNC(=C4)C5CC5
InChI
InChI=1S/C21H23FN8O/c1-31-7-6-30(12-14-8-15(22)9-18-16(14)11-24-27-18)21-23-5-4-19(26-21)25-20-10-17(28-29-20)13-2-3-13/h4-5,8-11,13H,2-3,6-7,12H2,1H3,(H,24,27)(H2,23,25,26,28,29)
InChIKey
FTGUWURNNBVUBC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73348907
TTD ID
D07ORL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PAK-1 protein kinase (PAK1) TTFN95D PAK1_HUMAN Inhibitor [1]
PAK-2 protein kinase (PAK2) TT279WO PAK2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 PAK1: A Therapeutic Target for Cancer Treatment. ACS Med Chem Lett. 2013 Mar 19;4(5):431-2.
2 Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2). Medchemcomm. 2012 Jun 1;3(6):699-709.
3 2,3,5-Trisubstituted pyridines as selective AKT inhibitors. Part II: Improved drug-like properties and kinase selectivity from azaindazoles. Bioorg Med Chem Lett. 2010 Jan 15;20(2):679-83.