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Delamanid

CAT: 0013-GTR19161023-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19161023-02Size:5 mg
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Description
A mycolic acid biosynthesis inhibitor found to be free of mutagenicity and to possess highly potent activity against tuberculosis, including MDR-TB; shows MIC of 0.006-0.024 ug/mL in vitro and highly effective therapeutic activity at low doses in vivo.
CAS Number
681492-22-8
Product Name Alternative
OPC67683 | OPC-67683 | OPC 67683
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO: ≥ 30 mg/mL
Smiles
FC (F) (F) OC1=CC=C (OC2CCN (C3=CC=C (OC[C@@]4 (C) CN5C (O4) =NC ([N+] ([O-]) =O) =C5) C=C3) CC2) C=C1
Molecular Formula
C25H25F3N4O6
Molecular Weight
534.4844
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
Imidazo[2,1-b]oxazole, 2,3-dihydro-2-methyl-6-nitro-2-[[4-[4-[4- (trifluoromethoxy) phenoxy]-1-piperidinyl]phenoxy]methyl]-, (2R) -

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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