8006-4982 Screening compound: N-[2-cyano-4-({3-cyano-4-[2-(pyridin-2-ylsulfanyl)acetamido]phenyl}methyl)phenyl]-2-(pyridin-2-ylsulfanyl)acetamide

8006-4982 Screening compound: N-[2-cyano-4-({3-cyano-4-[2-(pyridin-2-ylsulfanyl)acetamido]phenyl}methyl)phenyl]-2-(pyridin-2-ylsulfanyl)acetamide
8006-4982 Screening compound: N-[2-cyano-4-({3-cyano-4-[2-(pyridin-2-ylsulfanyl)acetamido]phenyl}methyl)phenyl]-2-(pyridin-2-ylsulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-4982
N-[2-cyano-4-({3-cyano-4-[2-(pyridin-2-ylsulfanyl)acetamido]phenyl}methyl)phenyl]-2-(pyridin-2-ylsulfanyl)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

8006-4982

Molecular Formula

C29H22N6O2S2 (C29 H22 N6 O2 S2)

Compound Name

N-[2-cyano-4-({3-cyano-4-[2-(pyridin-2-ylsulfanyl)acetamido]phenyl}methyl)phenyl]-2-(pyridin-2-ylsulfanyl)acetamide

IUPAC name

N-[2-cyano-4-({3-cyano-4-[2-(pyridin-2-ylsulfanyl)acetamido]phenyl}methyl)phenyl]-2-(pyridin-2-ylsulfanyl)acetamide

SMILES

N#Cc(cc(Cc(cc1)cc(C#N)c1NC(CSc1ncccc1)=O)cc1)c1NC(CSc1ncccc1)=O

InChI

InChI=1S/C29H22N6O2S2/c30-16-22-14-20(7-9-24(22)34-26(36)18-38-28-5-1-3-11-32-28)13-21-8-10-25(23(15-21)17-31)35-27(37)19-39-29-6-2-4-12-33-29/h1-12,14-15H,13,18-19H2,(H,34,36)(H,35,37)

InChI Key

VQGSFCGDQQJNFX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00493475

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.601

Distribution Coefficient, logD

3.600

Water Solubility, LogSw

-3.86

Polar Surface Area

95.257

Acid Dissociation Constant (pKa)

10.15

Base Dissociation Constant (pKb)

1.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

8006-4982 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-4982 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-4982?
Check Price and Availability of 8006-4982, 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 8006-4982 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-4982
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-4982
  • 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 8006-4982 available by request