Details of the Drug

General Information of Drug (ID: DMMNQE3)

Drug Name
ACH-702
Synonyms
ACH-702; UNII-35QF8GE1L1; 35QF8GE1L1; CHEMBL1256993; ACH702; ACH 702; SCHEMBL728226; BDBM50330327; Isothiazolo(5,4-b)quinoline-3,4(2H,9H)-dione, 7-((3R)-3-(1-amino-1-methylethyl)-1-pyrrolidinyl)-9-cyclopropyl-6-fluoro-8-methoxy-; 922491-46-1; (R)-7-[3-(1-amino-1-methyl-ethyl)-pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-9H isothiazolo[5,4-b]quinoline-3,4-dione; (r)-7-(3-(2-aminopropan-2-yl)pyrrolidin-1-yl)-9-cyclopropyl-6-fluoro-8-methoxyisothiazolo[5,4-b]quinoline-3,4(2h,9h)-dione
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 432.5
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H25FN4O3S
IUPAC Name
7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
Canonical SMILES
CC(C)([C@@H]1CCN(C1)C2=C(C=C3C(=C2OC)N(C4=C(C3=O)C(=O)NS4)C5CC5)F)N
InChI
InChI=1S/C21H25FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11H,4-7,9,23H2,1-3H3,(H,24,28)/t10-/m1/s1
InChIKey
CECJUHKZSOSOJJ-SNVBAGLBSA-N
Cross-matching ID
PubChem CID
16048804
ChEBI ID
CHEMBL1256993
CAS Number
922491-46-1
TTD ID
D05LOY
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Haemophilus influenzae DNA gyrase A (Hae-influ gyrA) TTE72ID GYRA_HAEIN Inhibitor [1]
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References

1 In vitro antituberculosis activities of ACH-702, a novel isothiazoloquinolone, against quinolone-susceptible and quinolone-resistant isolates. Antimicrob Agents Chemother. 2010 Aug;54(8):3478-80.