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DS-003

CAT: 0013-GTR19242537-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242537-01Size:50 mg
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Description
DS-003 is a BMS-378806 analog and small-molecule HIV-1 gp120 inhibitor targeting the CD4 binding site. Its antiviral activity is enhanced in prolonged or combination treatments but is impaired by soluble CD4 pre-exposure. This profile supports its investigation in pre-exposure prophylaxis and as a research tool for studying viral entry mechanisms in vitro.
CAS Number
676489-50-2
Smiles
N#CC (C=1C=CC=CC1) =C2CCN (C (=O) C (=O) C3=CNC=4C (=NC=C (OC) C34) C=5N=CC=NC5) CC2
Molecular Formula
C27H22N6O3
Molecular Weight
478.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DS-003

structure in first source

CAS Number676489-50-2
PubChem CID5279835
IUPAC Name2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
Molecular FormulaC27H22N6O3
Molecular Weight478.5
XLogP1.6
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity896
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)C5=NC=CN=C5
InChI
InChI=1S/C27H22N6O3/c1-36-22-16-32-24(21-15-29-9-10-30-21)25-23(22)20(14-31-25)26(34)27(35)33-11-7-18(8-12-33)19(13-28)17-5-3-2-4-6-17/h2-6,9-10,14-16,31H,7-8,11-12H2,1H3
InChIKey
VKIVEQAIBQDOFV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DS-003
CAS: 676489-50-2
CID: 5279835
Formula: C27H22N6O3
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass478.17533859
Monoisotopic Mass478.17533859
Topological Polar Surface Area125 Ų
Heavy Atom Count36
Formal Charge0
Complexity896
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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