8013-0419 Screening compound: 2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide

8013-0419 Screening compound: 2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
8013-0419 Screening compound: 2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0419
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide

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

8013-0419

Molecular Formula

C23H29N3O4S (C23 H29 N3 O4 S)

Compound Name

2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide

IUPAC name

2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[2-(34-diethoxyphenyl)ethyl]acetamide

SMILES

CCOc(ccc(CCNC(CSc1nc(C)cc(COC)c1C#N)=O)c1)c1OCC

InChI

InChI=1S/C23H29N3O4S/c1-5-29-20-8-7-17(12-21(20)30-6-2)9-10-25-22(27)15-31-23-19(13-24)18(14-28-4)11-16(3)26-23/h7-8,11-12H,5-6,9-10,14-15H2,1-4H3,(H,25,27)

InChI Key

OESMUCAOTABBAZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408498

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.191

Distribution Coefficient, logD

2.191

Water Solubility, LogSw

-2.74

Polar Surface Area

72.734

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

8013-0419 in Drug Discovery

Included in Screening Libraries

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

Immunological Library (6760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 8013-0419 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0419?
Check Price and Availability of 8013-0419, 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 8013-0419 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0419
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0419
  • 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 8013-0419 available by request