Details of the Drug

General Information of Drug (ID: DMM50ED)

Drug Name
IC87114
Synonyms
IC-87114; 371242-69-2; IC87114; 2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one; IC 87114; UNII-9HC746B1KF; 2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLINONE; 9HC746B1KF; CHEMBL1213082; CHEBI:90686; D-030; 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one; 2-[(6-Amino-9h-Purin-9-Yl)methyl]-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One; BiomolKI2_000002; GNWHRHGTIBRNSM-UHFFFAOYSA-N; PubChem22453; MLS006011148; SCHEMBL360745; GTPL9376; EX-A326
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 397.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H19N7O
IUPAC Name
2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
Canonical SMILES
CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKey
GNWHRHGTIBRNSM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9908783
ChEBI ID
CHEBI:90686
CAS Number
371242-69-2
TTD ID
D00ZIK
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PI3-kinase delta (PIK3CD) TTGBPJE PK3CD_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
RAC-alpha serine/threonine-protein kinase (AKT1) OT8H2YY7 AKT1_HUMAN Post-Translational Modifications [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PI3-kinase delta (PIK3CD) DTT PIK3CD 4.31E-16 -0.37 -0.91
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective role of PI3K delta in neutrophil inflammatory responses. Biochem Biophys Res Commun. 2003 Sep 5;308(4):764-9.
2 Inhibition of class I phosphoinositide 3-kinase activity impairs proliferation and triggers apoptosis in acute promyelocytic leukemia without affecting atra-induced differentiation. Cancer Res. 2009 Feb 1;69(3):1027-36. doi: 10.1158/0008-5472.CAN-08-2608. Epub 2009 Jan 27.