E596-0456 Screening compound: N~1~-[4-(aminosulfonyl)phenethyl]-4-(4-ethyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

Chemical Structure Depiction of ChemDiv screening compound E596-0456
N~1~-[4-(aminosulfonyl)phenethyl]-4-(4-ethyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

Available from 1 mg

Formats:

Glass Vials (4ml Glass Vials VWR #97047-678)
96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Check Price and Availability

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

E596-0456

Molecular Formula

C₂₁H₂₄N₆O₄S₂ (C21 H24 N6 O4 S2)

Compound Name

N~1~-[4-(aminosulfonyl)phenethyl]-4-(4-ethyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

IUPAC name

4-{8-ethyl-7-oxo-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-12-yl}-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

SMILES

CCN(c1nnc(CCCC(NCCc(cc2)ccc2S(N)(=O)=O)=O)n1-c1c2scc1)C2=O

InChI

InChI=1S/C21H24N6O4S2/c1-2-26-20(29)19-16(11-13-32-19)27-17(24-25-21(26)27)4-3-5-18(28)23-12-10-14-6-8-15(9-7-14)33(22,30)31/h6-9,11,13H,2-5,10,12H2,1H3,(H,23,28)(H2,22,30,31)

InChI Key

CYOQUDVSBOJVRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06745340

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

0.114

Distribution Coefficient, logD

0.113

Water Solubility, LogSw

-2.24

Polar Surface Area

115.637

Acid Dissociation Constant (pK_a)

10.18

Base Dissociation Constant (pK_b)

-0.24

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

33.30

E596-0456 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

CORONAVIRUS Library (20774 compounds)

Dark Chemical Matter Library (18430 compounds)

Eccentric PPI Library (11937 compounds)

PLpro Library (6343 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:

3D
Pool
Cyclic compounds

Therapeutical areas:

Cancer
Female
Congenital
Skin
Antiviral
Infections
Immune system
Antiviral
Infections
Immune system
Antiviral
Infections
Immune system
Immune system

Targets:

Kinases

Mechanism of action:

PPI modulators
PPI modulators
Receptor's ligands

References: we are preparing a list of scientific research reports with E596-0456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E596-0456?
Check Price and Availability of E596-0456, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.

What is the minimum amount of E596-0456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for E596-0456
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for E596-0456

0.5–50 mg of dry powder sample in single glass vials, custom vials
DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of E596-0456 available by request