Details of the Drug

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)

MIA Detail

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)