General Information of Drug (ID: DM79XGM)

Drug Name
BIBX-1382
Synonyms
Falnidamol; BIBX 1382; 196612-93-8; BIBX1382; BIBX-1382; UNII-0MU316797D; CHEMBL258940; FTFRZXFNZVCRSK-UHFFFAOYSA-N; 0MU316797D; N8-(3-Chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,8-diamine; Bibx 1382bs; Falnidamol [INN]; NCGC00161422-01; AC1OCFIP; BIBX-1382BX; BIBX-1382BS; SCHEMBL158563; GTPL7646; DTXSID0048399; CHEBI:93243; EX-A570; AOB5489; MolPort-039-136-623; ZINC1494443; KS-00001CR9; BCP09515; BDBM50375639; AKOS025396660; API0007916; DB12966; CS-0691; NCGC00161422-03; AS-16894; HY-10322; AK174047
Indication
Disease Entry ICD 11 Status REF
Chronic lymphocytic leukaemia 2A82.0 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 387.8
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H19ClFN7
IUPAC Name
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
Canonical SMILES
CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)
InChIKey
FTFRZXFNZVCRSK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6918508
ChEBI ID
CHEBI:93243
CAS Number
196612-93-8
DrugBank ID
DB12966
TTD ID
D00RMC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cellular tumor antigen p53 (TP53) OTIE1VH3 P53_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Chronic lymphocytic leukaemia
ICD Disease Classification 2A82.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7646).
2 Phase I and pharmacokinetic study of BIBX 1382 BS, an epidermal growth factor receptor (EGFR) inhibitor, given in a continuous daily oral administration. Eur J Cancer. 2002 May;38(8):1072-80.
3 Identification of environmental chemicals that activate p53 signaling after in vitro metabolic activation. Arch Toxicol. 2022 Jul;96(7):1975-1987. doi: 10.1007/s00204-022-03291-5. Epub 2022 Apr 18.