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ZINC03129319 - 98%, high purity , CAS No.1777807-64-3

COA

Grade & Purity:

≥98%

Cas Number: 1777807-64-3
Molecular Weight: 490.51
PubChem CID: 2728815

In stock

Item Number

Z650662

Grouped product items
SKU	Size	Availability	Price	Qty
Z650662-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$60.90
Z650662-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$100.90

View related series

Anti-infection (2803) Virus (1811) Virus Protease (105)

Basic Description

Synonyms	DTXSID101099718 \| AKOS040740610 \| HMS1667C06 \| ZINC03129319 \| HY-112254 \| Dispiro[2H-indene-2,3'-[3H,5H,8H,10H]bisthiazolo[3,4-a:3',4'-d]pyrazine-8',2''-[2H]indene]-1,1'',3,3'',5',10'-hexone, 1',5'a,6',10'a-tetrahydro-, (5'aS,10'aS)- \| SR-01000636807 \| CS
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	ZINC03129319 is a dengue virus ( DENV ) NS2B-NS3 protease inhibitor extracted from patent US20150141521A1, has inhibition constants ( K i1 ) of 92 μM and K i3 of 20 μM.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	ZINC03129319 is a dengue virus ( DENV ) NS2B-NS3 protease inhibitor extracted from patent US20150141521A1, has inhibition constants ( K i1 ) of 92 μM and K i3 of 20 μM. In Vitro ZINC03129319 inhibits DENV NS2B-NS3 protease with K i1 of 92±15 μM and K i3 of 20±4 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:Ki1: 92±15 μM (DENV NS2B-NS3 protease), Ki3: 20±4 μM (DENV NS2B-NS3 protease)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Indanes
    - Subclass Indanones

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Indanes
Subclass	Indanones
Intermediate Tree Nodes	Not available
Direct Parent	Indanediones
Alternative Parents	Alpha amino acids and derivatives Aryl alkyl ketones 2,5-dioxopiperazines N-alkylpiperazines Thiazolidines Tertiary carboxylic acid amides Lactams Thiohemiaminal derivatives Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indanedione - Alpha-amino acid or derivatives - Dioxopiperazine - Aryl ketone - Aryl alkyl ketone - 2,5-dioxopiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Thiazolidine - Carboxamide group - Ketone - Lactam - Dialkylthioether - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hemithioaminal - Thioether - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone groups.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

INCHI	InChI=1S/C24H14N2O6S2/c27-17-11-5-1-2-6-12(11)18(28)23(17)25-15(9-33-23)22(32)26-16(21(25)31)10-34-24(26)19(29)13-7-3-4-8-14(13)20(24)30/h1-8,15-16H,9-10H2/t15-,16-/m1/s1
InChIKey	GBYAWPJNMFAKDJ-HZPDHXFCSA-N
Smiles	C1C2C(=O)N3C(CSC34C(=O)C5=CC=CC=C5C4=O)C(=O)N2C6(S1)C(=O)C7=CC=CC=C7C6=O
Isomeric SMILES	C1[C@@H]2C(=O)N3[C@H](CSC34C(=O)C5=CC=CC=C5C4=O)C(=O)N2C6(S1)C(=O)C7=CC=CC=C7C6=O
Alternate CAS	1777807-64-3
PubChem CID	2728815
Molecular Weight	490.51

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : 41.67 mg/mL (84.95 mM; Need ultrasonic)
Molecular Weight	490.500 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Exact Mass	490.029 Da
Monoisotopic Mass	490.029 Da
Topological Polar Surface Area	160.000 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	957.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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