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]
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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

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]

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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.