6114-0169 Screening compound: 4-({[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethylpyridin-2-yl]sulfanyl}methyl)benzoic acid

6114-0169 Screening compound: 4-({[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethylpyridin-2-yl]sulfanyl}methyl)benzoic acid
6114-0169 Screening compound: 4-({[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethylpyridin-2-yl]sulfanyl}methyl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6114-0169
4-({[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethylpyridin-2-yl]sulfanyl}methyl)benzoic acid

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

6114-0169

Molecular Formula

C21H22N2O4S (C21 H22 N2 O4 S)

Compound Name

4-({[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethylpyridin-2-yl]sulfanyl}methyl)benzoic acid

IUPAC name

4-({[3-cyano-5-(3-ethoxy-3-oxopropyl)-46-dimethylpyridin-2-yl]sulfanyl}methyl)benzoic acid

SMILES

CCOC(CCc(c(C)c1C#N)c(C)nc1SCc(cc1)ccc1C(O)=O)=O

InChI

InChI=1S/C21H22N2O4S/c1-4-27-19(24)10-9-17-13(2)18(11-22)20(23-14(17)3)28-12-15-5-7-16(8-6-15)21(25)26/h5-8H,4,9-10,12H2,1-3H3,(H,25,26)

InChI Key

OJOOEMUFFVCHAC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03730841

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.296

Distribution Coefficient, logD

1.325

Water Solubility, LogSw

-4.34

Polar Surface Area

74.914

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

1.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

6114-0169 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Integrin Receptors Targeted library (1715 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 6114-0169 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6114-0169?
Check Price and Availability of 6114-0169, 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 6114-0169 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6114-0169
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6114-0169
  • 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 6114-0169 available by request