DS-8587

CAT: 0013-GTR19197736-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19197736-02Size:100 mg

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Description

DS-8587 is a DNA topoisomerase inhibitor with potent in vitro activity against quinolone-resistant A. baumannii, including strains with QRDR mutations. Its efficacy is not affected by common efflux pumps, and it demonstrates significant in vivo antibacterial activity in a murine liver abscess model caused by F. necrophorum.

CAS Number

1356918-39-2

Field of Research

Infectious Disease & Virology

Smiles

CC1=C2N ([C@H]3[C@H] (C3) F) C=C (C (C2=CC (F) =C1N4C[C@@]5 ([C@] (C4) (CCC5) N) F) =O) C (O) =O.Cl.O.O

Molecular Formula

C21H27ClF3N3O5

Molecular Weight

493.90

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

7-[(3aS,6aR)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrate;hydrochloride

CAS Number	1356918-39-2
PubChem CID	60194748
IUPAC Name	7-[(3aS,6aR)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrate;hydrochloride
Molecular Formula	C21H27ClF3N3O5
Molecular Weight	493.9
Topological Polar Surface Area	88.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Heavy Atom Count	33
Formal Charge	0
Complexity	825

SMILES

CC1=C2C(=CC(=C1N3C[C@@]4(CCC[C@@]4(C3)F)N)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O.O.O.Cl

InChI

InChI=1S/C21H22F3N3O3.ClH.2H2O/c1-10-16-11(18(28)12(19(29)30)7-27(16)15-6-13(15)22)5-14(23)17(10)26-8-20(24)3-2-4-21(20,25)9-26;;;/h5,7,13,15H,2-4,6,8-9,25H2,1H3,(H,29,30);1H;2*1H2/t13-,15+,20-,21+;;;/m0.../s1

InChIKey

WDCLSNJDBKODOF-JNEZQIAFSA-N

Chemical Structure

2D Structure

CAS: 1356918-39-2

CID: 60194748

Formula: C21H27ClF3N3O5

MW: 493.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	493.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Exact Mass	493.1591332
Monoisotopic Mass	493.1591332
Topological Polar Surface Area	88.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	825
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

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DS-8587

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