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NPD8716

CAT: 0013-GTR19208519-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208519-03Size:100 mg
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Description
NPD8716 is a small molecule inhibitor of the sodium taurocholate cotransporting polypeptide (NTCP), a host receptor essential for hepatitis B and D virus entry. This compound is a valuable research tool for investigating viral entry mechanisms and for conducting both in vitro and in vivo antiviral studies.
CAS Number
956944-02-8
Smiles
CC=1C=2C (=CC (OCC (N[C@@H] (CCSC) C (O) =O) =O) =CC2) OC (=O) C1CCCCCC
Molecular Formula
C23H31NO6S
Molecular Weight
449.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 16397924
CAS Number956944-02-8
PubChem CID16397924
IUPAC Name(2S)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid
Molecular FormulaC23H31NO6S
Molecular Weight449.6
XLogP4.7
Topological Polar Surface Area127
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count31
Formal Charge0
Complexity664
SMILES
CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N[C@@H](CCSC)C(=O)O)OC1=O)C
InChI
InChI=1S/C23H31NO6S/c1-4-5-6-7-8-18-15(2)17-10-9-16(13-20(17)30-23(18)28)29-14-21(25)24-19(22(26)27)11-12-31-3/h9-10,13,19H,4-8,11-12,14H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1
InChIKey
AQIJSZWSLQTHAP-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of CID 16397924
CAS: 956944-02-8
CID: 16397924
Formula: C23H31NO6S
MW: 449.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.6
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass449.18720888
Monoisotopic Mass449.18720888
Topological Polar Surface Area127 Ų
Heavy Atom Count31
Formal Charge0
Complexity664
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

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