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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL2386715
TTD ID
D07ORL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.