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BMS-378806

CAT: 1410-M17493-03Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M17493-03Size:1 mL x 10 mM in DMSO
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BMS-378806 selectively inhibits the binding of HIV-1 gp120 to the CD4 receptor with EC50 of 0.85-26.5 nM in virus.
CAS Number
357263-13-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
406.43
Molecular Formula
C22H22N4O4
Notes
Research use only, not for human use.
Receptor
CD4-gp120 interactions

Chemical Information

Bms-378806

human immunodeficiency virus type 1 inhibitor that blocks gp120-CD4 interactions; structure in first source

CAS Number357263-13-9
PubChem CID5495818
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Molecular FormulaC22H22N4O4
Molecular Weight406.4
XLogP2
Topological Polar Surface Area95.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity666
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKey
OKGPFTLYBPQBIX-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of Bms-378806
CAS: 357263-13-9
CID: 5495818
Formula: C22H22N4O4
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass406.16410520
Monoisotopic Mass406.16410520
Topological Polar Surface Area95.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity666
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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