E596-0472 Screening compound: N~1~-(3-chloro-4-methoxyphenyl)-4-(4-isopropyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

E596-0472 Screening compound: N~1~-(3-chloro-4-methoxyphenyl)-4-(4-isopropyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
E596-0472 Screening compound: N~1~-(3-chloro-4-methoxyphenyl)-4-(4-isopropyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E596-0472
N~1~-(3-chloro-4-methoxyphenyl)-4-(4-isopropyl-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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

E596-0472

Molecular Formula

C21H22ClN5O3S (C21 H22 ClN5 O3 S)

Compound Name

N~1~-(3-chloro-4-methoxyphenyl)-4-(4-isopropyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

IUPAC name

N-(3-chloro-4-methoxyphenyl)-4-[7-oxo-8-(propan-2-yl)-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-12-yl]butanamide

SMILES

CC(C)N(c1nnc(CCCC(Nc(cc2)cc(Cl)c2OC)=O)n1-c1c2scc1)C2=O

InChI

InChI=1S/C21H22ClN5O3S/c1-12(2)26-20(29)19-15(9-10-31-19)27-17(24-25-21(26)27)5-4-6-18(28)23-13-7-8-16(30-3)14(22)11-13/h7-12H,4-6H2,1-3H3,(H,23,28)

InChI Key

BDEDLDDSHYFCBZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14902239

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.151

Distribution Coefficient, logD

3.151

Water Solubility, LogSw

-3.54

Polar Surface Area

71.497

Acid Dissociation Constant (pKa)

10.32

Base Dissociation Constant (pKb)

2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

E596-0472 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 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
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E596-0472 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E596-0472?
Check Price and Availability of E596-0472, 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 E596-0472 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E596-0472
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E596-0472
  • 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 E596-0472 available by request