Details of the Drug

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]
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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
UNII: 0MU316797D
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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.