General Information of Drug (ID: DM9X24J)

Drug Name
A-70826
Synonyms A-70826; AC1OCF5L; 7-[3-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]pentanoyl]amino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid hydrochloride
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
3
Molecular Weight 639.1
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 11
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 12
Chemical Identifiers
Formula
C29H34ClF3N6O5
IUPAC Name
7-[3-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]pentanoyl]amino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
Canonical SMILES
CCC[C@@H](C(=O)N[C@@H](CCC)C(=O)NC1CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F)N.Cl
InChI
InChI=1S/C29H33F3N6O5.ClH/c1-3-5-21(33)27(40)35-22(6-4-2)28(41)34-16-9-10-37(13-16)26-20(32)12-17-24(39)18(29(42)43)14-38(25(17)36-26)23-8-7-15(30)11-19(23)31;/h7-8,11-12,14,16,21-22H,3-6,9-10,13,33H2,1-2H3,(H,34,41)(H,35,40)(H,42,43);1H/t16?,21-,22-;/m0./s1
InChIKey
FTKPWZYQYLDWSN-KSNQKOBFSA-N
Cross-matching ID
PubChem CID
6918207
TTD ID
D0V2WK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial DNA gyrase (Bact gyrase) TTN6J5F GYRA_STAAU ; GYRB_STAAU Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001978)
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001978)