8017-5856 Screening compound: methyl 2-({[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)thio]acetyl}amino)benzoate

8017-5856 Screening compound: methyl 2-({[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)thio]acetyl}amino)benzoate
8017-5856 Screening compound: methyl 2-({[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)thio]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5856
methyl 2-({[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)thio]acetyl}amino)benzoate

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

8017-5856

Molecular Formula

C18H16ClN3O3S (C18 H16 ClN3 O3 S)

Compound Name

methyl 2-({[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)thio]acetyl}amino)benzoate

IUPAC name

methyl 2-{2-[(5-chloro-3-cyano-46-dimethylpyridin-2-yl)sulfanyl]acetamido}benzoate

SMILES

Cc(c(Cl)c(C)nc1SCC(Nc(cccc2)c2C(OC)=O)=O)c1C#N

InChI

InChI=1S/C18H16ClN3O3S/c1-10-13(8-20)17(21-11(2)16(10)19)26-9-15(23)22-14-7-5-4-6-12(14)18(24)25-3/h4-7H,9H2,1-3H3,(H,22,23)

InChI Key

QAKALAFQCQTKDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06616716

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.86

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.750

Distribution Coefficient, logD

3.735

Water Solubility, LogSw

-4.81

Polar Surface Area

69.973

Acid Dissociation Constant (pKa)

8.84

Base Dissociation Constant (pKb)

-2.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.22

8017-5856 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8017-5856 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5856?
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What is the minimum amount of 8017-5856 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5856
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5856
  • 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 8017-5856 available by request