Details of the Drug

General Information of Drug (ID: DM5LR2B)

Drug Name
HKI-9924129
Indication
Disease Entry ICD 11 Status REF
Gram-positive bacterial infection 1B74-1G40 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 429.3
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H15Cl2FN4O
IUPAC Name
6-(2,6-dichlorophenyl)-2-(4-fluoro-3-methylanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one
Canonical SMILES
CC1=C(C=CC(=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)Cl)F
InChI
InChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)
InChIKey
SLCFEJAMCRLYRG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5311104
ChEBI ID
CHEMBL574058
CAS Number
287204-45-9
TTD ID
D0D5EW
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Dihydropteroate synthetase (Bact folP) TT4ILYC DHPS_ECOLI Inhibitor [1]
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Inhibitor [2]
Fibroblast growth factor receptor 1 (FGFR1) TTRLW2X FGFR1_HUMAN Inhibitor [2]
Fusion protein Bcr-Abl (Bcr-Abl) TTS7G69 BCR_HUMAN-ABL1_HUMAN Inhibitor [3]
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [2]
Platelet-derived growth factor receptor alpha (PDGFRA) TT8FYO9 PGFRA_HUMAN Inhibitor [2]
Platelet-derived growth factor receptor beta (PDGFRB) TTI7421 PGFRB_HUMAN Inhibitor [2]
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Gram-positive bacterial infection
ICD Disease Classification 1B74-1G40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Fibroblast growth factor receptor 1 (FGFR1) DTT FGFR1 4.79E-02 -0.03 -0.15
Platelet-derived growth factor receptor beta (PDGFRB) DTT PDGFRB 5.35E-10 0.36 0.89
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References

1 Emerging drugs for bacterial urinary tract infections. Expert Opin Emerg Drugs. 2005 May;10(2):275-98.
2 Biochemical and cellular effects of c-Src kinase-selective pyrido[2, 3-d]pyrimidine tyrosine kinase inhibitors. Biochem Pharmacol. 2000 Oct 1;60(7):885-98.
3 Activity of the Bcr-Abl kinase inhibitor PD180970 against clinically relevant Bcr-Abl isoforms that cause resistance to imatinib mesylate (Gleevec, STI571). Cancer Res. 2002 Dec 15;62(24):7149-53.