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Delamanid

CAT: 1410-M15601-02Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M15601-02Size:1 mL x 10 mM in DMSO
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A mycolic acid biosynthesis inhibitor found to be free of mutagenicity and to possess highly potent activity against tuberculosis.
CAS Number
681492-22-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
534.4844
Molecular Formula
C25H25F3N4O6
Notes
Research use only, not for human use.
Receptor
Antifection

Chemical Information

Delamanid

Delamanid is a member of piperidines.

CAS Number681492-22-8
PubChem CID6480466
IUPAC Name(2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
Molecular FormulaC25H25F3N4O6
Molecular Weight534.5
XLogP5.6
Topological Polar Surface Area104
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity795
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1
InChIKey
XDAOLTSRNUSPPH-XMMPIXPASA-N
Chemical Structure
2D Structure
2D structure of Delamanid
CAS: 681492-22-8
CID: 6480466
Formula: C25H25F3N4O6
MW: 534.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.5
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass534.17261902
Monoisotopic Mass534.17261902
Topological Polar Surface Area104 Ų
Heavy Atom Count38
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-10846-01Delamanid

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