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Delamanid-d4-1

CAT: 0804-HY-10846S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10846S1Size:1 mg
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Description
Delamanid-d4-1 is deuterated labeled Delamanid.Delamanid, a newer mycobacterial cell wall synthesis inhibitor, inhibits the synthesisi of mucolic acids[1].
CAS Number
2673270-27-2
Product Name Alternative
OPC-67683-d4-1
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Solubility
10 mM in DMSO
Smiles
FC(F)(OC1=CC=C(C=C1)OC2C([2H])([2H])CN(CC2([2H])[2H])C3=CC=C(C=C3)OC[C@]4(CN5C(O4)=NC([N+]([O-])=O)=C5)C)F
Molecular Formula
C25H21D4F3N4O6
Molecular Weight
538.51
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Delamanid-D4
CAS Number2673270-27-2
PubChem CID145925636
IUPAC Name(2R)-2-methyl-6-nitro-2-[[2,3,5,6-tetradeuterio-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
Molecular FormulaC25H25F3N4O6
Molecular Weight538.5
XLogP5.6
Topological Polar Surface Area104
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity795
SMILES
[2H]C1=C(C(=C(C(=C1N2CCC(CC2)OC3=CC=C(C=C3)OC(F)(F)F)[2H])[2H])OC[C@]4(CN5C=C(N=C5O4)[N+](=O)[O-])C)[2H]
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/i2D,3D,4D,5D
InChIKey
XDAOLTSRNUSPPH-HALYWNOZSA-N
Chemical Structure
2D Structure
2D structure of Delamanid-D4
CAS: 2673270-27-2
CID: 145925636
Formula: C25H25F3N4O6
MW: 538.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.5
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass538.19772600
Monoisotopic Mass538.19772600
Topological Polar Surface Area104 Ų
Heavy Atom Count38
Formal Charge0
Complexity795
Isotope Atom Count4
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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