8005-9872 Screening compound: 2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}-N-{2-[(2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}acetyl)amino]ethyl}acetamide

8005-9872 Screening compound: 2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}-N-{2-[(2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}acetyl)amino]ethyl}acetamide
8005-9872 Screening compound: 2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}-N-{2-[(2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}acetyl)amino]ethyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-9872
2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}-N-{2-[(2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}acetyl)amino]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

8005-9872

Molecular Formula

C46H40N6O6S2 (C46 H40 N6 O6 S2)

Compound Name

2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}-N-{2-[(2-{[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridyl]sulfanyl}acetyl)amino]ethyl}acetamide

IUPAC name

2-{[3-cyano-46-bis(4-methoxyphenyl)pyridin-2-yl]sulfanyl}-N-[2-(2-{[3-cyano-46-bis(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetamido)ethyl]acetamide

SMILES

COc(cc1)ccc1-c(cc(-c(cc1)ccc1OC)nc1SCC(NCCNC(CSc2nc(-c(cc3)ccc3OC)cc(-c(cc3)ccc3OC)c2C#N)=O)=O)c1C#N

InChI

InChI=1S/C46H40N6O6S2/c1-55-33-13-5-29(6-14-33)37-23-41(31-9-17-35(57-3)18-10-31)51-45(39(37)25-47)59-27-43(53)49-21-22-50-44(54)28-60-46-40(26-48)38(30-7-15-34(56-2)16-8-30)24-42(52-46)32-11-19-36(58-4)20-12-32/h5-20,23-24H,21-22,27-28H2,1-4H3,(H,49,53)(H,50,54)

InChI Key

CVAYXXQFPXHEQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00823116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

836.99

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

21.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

8.596

Distribution Coefficient, logD

8.596

Water Solubility, LogSw

-5.82

Polar Surface Area

129.289

Acid Dissociation Constant (pKa)

15.34

Base Dissociation Constant (pKb)

0.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.39

8005-9872 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8005-9872 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-9872?
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What is the minimum amount of 8005-9872 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-9872
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-9872
  • 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 8005-9872 available by request