NSC-79887

CAT: 0804-HY-117831Size: 1 EachDry Ice: NoHazardous: No

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Description

NSC-79887 is a nucleoside hydrolase (NH) inhibitor with activity against Bacillus anthracis. NSC-79887 is considered a good candidate inhibitor of nucleoside hydrolases for biological testing and further development. The pharmacokinetic (ADMET) prediction of NSC-79887 showed that all physicochemical parameters were within the acceptable range for human use[1].

CAS Number

19056-78-1

UNSPSC

12352005

Target

Antibiotic; Bacterial; Endogenous Metabolite

Type

Reference compound

Related Pathways

Anti-infection; Metabolic Enzyme/Protease

Applications

COVID-19-immunoregulation

Field of Research

Infection

Assay Protocol

https://www.medchemexpress.com/nsc-79887.html

Smiles

O=C(/C(C(OCC)=O)=C/NC1=CC=CC=C1Cl)OCC

Molecular Formula

C14H16ClNO4

Molecular Weight

297.73

References & Citations

[1]Combined virtual screening, MMPBSA, molecular docking and dynamics studies against deadly anthrax: An in silico effort to inhibit Bacillus anthracis nucleoside hydrolase

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

Mls000736868

CAS Number	19056-78-1
PubChem CID	254959
IUPAC Name	diethyl 2-[(2-chloroanilino)methylidene]propanedioate
Molecular Formula	C14H16ClNO4
Molecular Weight	297.73
XLogP	3.9
Topological Polar Surface Area	64.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	20
Formal Charge	0
Complexity	350

SMILES

CCOC(=O)C(=CNC1=CC=CC=C1Cl)C(=O)OCC

InChI

InChI=1S/C14H16ClNO4/c1-3-19-13(17)10(14(18)20-4-2)9-16-12-8-6-5-7-11(12)15/h5-9,16H,3-4H2,1-2H3

InChIKey

SVYBJRGUNJJBAH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19056-78-1

CID: 254959

Formula: C14H16ClNO4

MW: 297.73

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	297.73
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	297.0767857
Monoisotopic Mass	297.0767857
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	350
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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MBS5777907	NSC-79887
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BA4984-25	NSC-370284
BA1306-50	NSC-60339
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NSC-79887

Chemical Information

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