Details of the Drug

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]
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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
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.