Details of the Drug

General Information of Drug (ID: DMWKYV7)

Drug Name
AZD-5099
Synonyms Gyrase B inhibitor (serious infection), AstraZeneca
Indication
Disease Entry ICD 11 Status REF
Infectious disease 1A00-CA43.1 Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 548.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H27Cl2N5O6S
IUPAC Name
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-1,3-thiazole-5-carboxylic acid
Canonical SMILES
CC1=C(C(=C(N1)C(=O)N[C@@H]2CCN(C[C@@H]2OC)C3=NC(=C(S3)C(=O)O)C(=O)N[C@@H](C)COC)Cl)Cl
InChI
InChI=1S/C21H27Cl2N5O6S/c1-9(8-33-3)24-19(30)16-17(20(31)32)35-21(27-16)28-6-5-11(12(7-28)34-4)26-18(29)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,30)(H,26,29)(H,31,32)/t9-,11+,12-/m0/s1
InChIKey
KGZHRAVDXGQUQM-WCQGTBRESA-N
Cross-matching ID
PubChem CID
11995990
ChEBI ID
CHEMBL3314565
CAS Number
907543-25-3
TTD ID
D0D1LG
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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 800034406)
2 Optimization of pyrrolamide topoisomerase II inhibitors toward identification of an antibacterial clinical candidate (AZD5099). J Med Chem. 2014 Jul 24;57(14):6060-82.