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ML336

CAT: 0804-HY-12928-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12928-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML336 is quinazolinone-based inhibitor against venezuelan equine encephalitis virus (VEEV), with IC50s of 32, 20, and 42 nM for VEEV TC-83 CPE , VEEV V3526 CPE, VEEV Wild Type CPE, respectively. ML336 potently inhibits a VEEV-induced cytopathic effect in three strains of the virus (TC-83, V3526, and wild type Trinidad donkey) in the low nanomolar range[1].
CAS Number
1613465-33-0
UNSPSC
12352005
Target
Virus Protease
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ml336.html
Purity
99.65
Solubility
DMSO : 20 mg/mL (ultrasonic)
Smiles
O=C(NC1=CC=CC=C1)C2=CC([N+]([O-])=O)=CC=C2/N=C3N(C)CCN(C)C/3
Molecular Formula
C19H21N5O3
Molecular Weight
367.40
References & Citations
[1]Chung D, et al. ML336: Development of Quinazolinone-Based Inhibitors Against Venezuelan Equine Encephalitis Virus (VEEV) . 2012 Dec 17 [updated 2013 Nov 7]. In: Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD) : National Center for Biotechnology Information (US) ; 2010–.|[2]Donghoon Chung 1, et al. ML336: Development of Quinazolinone-Based Inhibitors Against Venezuelan Equine Encephalitis Virus (VEEV) .
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-((1,4-dimethylpiperazin-2-ylidene)amino)-5-nitro-N-phenylbenzamide

has antiviral activity; structure in first source

CAS Number1613465-33-0
PubChem CID71301451
IUPAC Name2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-phenylbenzamide
Molecular FormulaC19H21N5O3
Molecular Weight367.4
XLogP2.1
Topological Polar Surface Area93.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity570
SMILES
CN1CCN(C(=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=CC=C3)C1)C
InChI
InChI=1S/C19H21N5O3/c1-22-10-11-23(2)18(13-22)21-17-9-8-15(24(26)27)12-16(17)19(25)20-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)
InChIKey
DCAMTBFFNOHDAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((1,4-dimethylpiperazin-2-ylidene)amino)-5-nitro-N-phenylbenzamide
CAS: 1613465-33-0
CID: 71301451
Formula: C19H21N5O3
MW: 367.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.4
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass367.16443955
Monoisotopic Mass367.16443955
Topological Polar Surface Area93.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity570
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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