General Information of Drug (ID: DMFAKGR)

Drug Name
CG-400549
Synonyms
CG-400329; CG-400462; CG-400587; Bacterial enoyl-ACP reductase inhibitors, CrystalGenomics; FabI inhibitors (antibacterial), CrystalGenomics; FabK inhibitors (bacterial infections, oral), CrystalGenomics
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H20N2O2S
IUPAC Name
1-[(3-amino-2-methylphenyl)methyl]-4-(2-thiophen-2-ylethoxy)pyridin-2-one
Canonical SMILES
CC1=C(C=CC=C1N)CN2C=CC(=CC2=O)OCCC3=CC=CS3
InChI
InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
InChIKey
YCLREGRRHGLOAK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11844916
CAS Number
934628-27-0
UNII
4X6T64D64X
DrugBank ID
DB12347
TTD ID
D05PIX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Staphylococcus Enoyl ACP reductase (Stap-coc fabI) TTZBRVL FABI_STAA8 Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01593761) Phase 2a Study of CG400549 for the Treatment of cABSSSI Caused by Methicillin-resistant Staphylococcus Aureus. U.S. National Institutes of Health.
2 In vitro activities of CG400549, a novel FabI inhibitor, against recently isolated clinical staphylococcal strains in Korea. Antimicrob Agents Chemother. 2007 Jul;51(7):2591-3.