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DBPR-110

CAT: 0931-T27125Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T27125Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1310694-75-7
Target
Others, Endogenous Metabolite
Related Pathways
Others, Metabolism
Bioactivity
DBPR-110 is a nonstructural protein 5A (NS5A) inhibitor. DBPR-110 reduced the reporter expression of the HCV1b replicon with a EC (50) and a selective index value of 3.9 ± 0.9 pM and >12,800,000, respectively. DBPR-110 reduced HCV2a replicon activity with an EC (50) and a selective index value of 228.8 ± 98.4 pM and >173,130, respectively.
Smiles
O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@H](NC(=O)C1CC1)c1ccccc1)c1ccccc1)C1CC1
Molecular Formula
C50H48N6O4S2
Molecular Weight
861.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cyclopropanecarboxamide, N,N'-((1,1'-biphenyl)-4,4'-diylbis(5,2-thiazolediyl-(2S)-2,1-pyrrolidinediyl((1R)-2-oxo-1-phenyl-2,1-ethanediyl)))bis-
CAS Number1310694-75-7
PubChem CID53247390
IUPAC NameN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
Molecular FormulaC50H48N6O4S2
Molecular Weight861.1
XLogP7.6
Topological Polar Surface Area181
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count62
Formal Charge0
Complexity1450
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](C2=CC=CC=C2)NC(=O)C3CC3)C4=NC=C(S4)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CN=C(S7)[C@@H]8CCCN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)C1CC1
InChI
InChI=1S/C50H48N6O4S2/c57-45(37-23-24-37)53-43(35-9-3-1-4-10-35)49(59)55-27-7-13-39(55)47-51-29-41(61-47)33-19-15-31(16-20-33)32-17-21-34(22-18-32)42-30-52-48(62-42)40-14-8-28-56(40)50(60)44(36-11-5-2-6-12-36)54-46(58)38-25-26-38/h1-6,9-12,15-22,29-30,37-40,43-44H,7-8,13-14,23-28H2,(H,53,57)(H,54,58)/t39-,40-,43+,44+/m0/s1
InChIKey
FZCLQOXUWMCXCV-XCIZVNRNSA-N
Chemical Structure
2D Structure
2D structure of Cyclopropanecarboxamide, N,N'-((1,1'-biphenyl)-4,4'-diylbis(5,2-thiazolediyl-(2S)-2,1-pyrrolidinediyl((1R)-2-oxo-1-phenyl-2,1-ethanediyl)))bis-
CAS: 1310694-75-7
CID: 53247390
Formula: C50H48N6O4S2
MW: 861.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight861.1
XLogP37.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass860.31784638
Monoisotopic Mass860.31784638
Topological Polar Surface Area181 Ų
Heavy Atom Count62
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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