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NITD-688

CAT: 0931-T69649Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T69649Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2407227-31-8
Target
Others, Anti-infection, Virus Protease
Related Pathways
Microbiology/Virology, Others
Bioactivity
NITD-688 is a pan-serotype inhibitor targeting the dengue virus NS4B protein, effective through oral administration. It holds potential in dengue virus (DENV) research applications.
Smiles
CC1(C)Cc2sc(NC(=O)Cc3ccc(cc3)S(N)(=O)=O)c(C#N)c2CN1CC1CCCCC1
Molecular Formula
C25H32N4O3S2
Molecular Weight
500.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nitd-688
CAS Number2407227-31-8
PubChem CID146279852
IUPAC NameN-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
Molecular FormulaC25H32N4O3S2
Molecular Weight500.7
XLogP4.4
Topological Polar Surface Area153
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity880
SMILES
CC1(CC2=C(CN1CC3CCCCC3)C(=C(S2)NC(=O)CC4=CC=C(C=C4)S(=O)(=O)N)C#N)C
InChI
InChI=1S/C25H32N4O3S2/c1-25(2)13-22-21(16-29(25)15-18-6-4-3-5-7-18)20(14-26)24(33-22)28-23(30)12-17-8-10-19(11-9-17)34(27,31)32/h8-11,18H,3-7,12-13,15-16H2,1-2H3,(H,28,30)(H2,27,31,32)
InChIKey
CIWCVIPQAHRJNY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nitd-688
CAS: 2407227-31-8
CID: 146279852
Formula: C25H32N4O3S2
MW: 500.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.7
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass500.19158324
Monoisotopic Mass500.19158324
Topological Polar Surface Area153 Ų
Heavy Atom Count34
Formal Charge0
Complexity880
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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