D054-0296 Screening compound: 5-chloro-2-(ethylsulfanyl)-N-(3-{[(pyridin-3-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide

D054-0296 Screening compound: 5-chloro-2-(ethylsulfanyl)-N-(3-{[(pyridin-3-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide
D054-0296 Screening compound: 5-chloro-2-(ethylsulfanyl)-N-(3-{[(pyridin-3-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D054-0296
5-chloro-2-(ethylsulfanyl)-N-(3-{[(pyridin-3-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide

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

D054-0296

Molecular Formula

C22H22ClN5O2S2 (C22 H22 ClN5 O2 S2)

Compound Name

5-chloro-2-(ethylsulfanyl)-N-(3-{[(pyridin-3-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide

IUPAC name

5-chloro-2-(ethylsulfanyl)-N-(3-{[(pyridin-3-yl)methyl]carbamoyl}-4567-tetrahydro-1-benzothiophen-2-yl)pyrimidine-4-carboxamide

SMILES

CCSc(nc1)nc(C(Nc2c(C(NCc3cnccc3)=O)c(CCCC3)c3s2)=O)c1Cl

InChI

InChI=1S/C22H22ClN5O2S2/c1-2-31-22-26-12-15(23)18(27-22)20(30)28-21-17(14-7-3-4-8-16(14)32-21)19(29)25-11-13-6-5-9-24-10-13/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,25,29)(H,28,30)

InChI Key

WAFUNWOGJXKSSJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06630617

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.03

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.070

Distribution Coefficient, logD

1.014

Water Solubility, LogSw

-4.54

Polar Surface Area

75.561

Acid Dissociation Constant (pKa)

4.34

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

D054-0296 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Annotated Library (21441 compounds)

Antiviral Library (67538 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Nervous system
  • Cardiovascular
Targets:
  • Others
  • Ion Channels
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D054-0296 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D054-0296?
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What is the minimum amount of D054-0296 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D054-0296
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D054-0296
  • 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 D054-0296 available by request