DS-003

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Description

DS003 is a novel gp120 binder and BMS-378806 analogue. DS003 has potent and broad anti-HIV-1 activity[1].

CAS Number

676489-50-2

UNSPSC

12352005

Target

HIV

Related Pathways

Anti-infection

Field of Research

Infection

Smiles

COC1=C2C(NC=C2C(C(N3CC/C(CC3)=C(C#N)/C4=CC=CC=C4)=O)=O)=C(C5=NC=CN=C5)N=C1

Molecular Formula

C27H22N6O3

Molecular Weight

478.50

References & Citations

[1]Holt J, et al. Comparative Pharmacokinetics of DS003, a gp120 Binder and Candidate Microbicide in Rats, Rabbits and Dogs[J]. AIDS Research and Human Retroviruses, 2014, 30 (S1) : A157-A157.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Isoform

HIV-1

Chemical Information

DS-003

structure in first source

CAS Number	676489-50-2
PubChem CID	5279835
IUPAC Name	2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
Molecular Formula	C27H22N6O3
Molecular Weight	478.5
XLogP	1.6
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	36
Formal Charge	0
Complexity	896

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

CAS: 676489-50-2

CID: 5279835

Formula: C27H22N6O3

MW: 478.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	478.5
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	478.17533859
Monoisotopic Mass	478.17533859
Topological Polar Surface Area	125 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	896
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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DS-003

Chemical Information

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