K788-0061 Screening compound: N-(3-chloro-4-fluorophenyl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide

K788-0061 Screening compound: N-(3-chloro-4-fluorophenyl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide
K788-0061 Screening compound: N-(3-chloro-4-fluorophenyl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-0061
N-(3-chloro-4-fluorophenyl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)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

K788-0061

Molecular Formula

C24H23ClFN5OS (C24 H23 ClFN5 OS)

Compound Name

N-(3-chloro-4-fluorophenyl)-2-({6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide

IUPAC name

N-(3-chloro-4-fluorophenyl)-2-({6-[(25-dimethylphenyl)methyl]-57-dimethyl-[124]triazolo[15-a]pyrimidin-2-yl}sulfanyl)acetamide

SMILES

Cc1cc(Cc(c(C)nc2n3)c(C)n2nc3SCC(Nc(cc2)cc(Cl)c2F)=O)c(C)cc1

InChI

InChI=1S/C24H23ClFN5OS/c1-13-5-6-14(2)17(9-13)10-19-15(3)27-23-29-24(30-31(23)16(19)4)33-12-22(32)28-18-7-8-21(26)20(25)11-18/h5-9,11H,10,12H2,1-4H3,(H,28,32)

InChI Key

HWPYPMIXSXRCEY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15102491

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.947

Distribution Coefficient, logD

5.939

Water Solubility, LogSw

-6.06

Polar Surface Area

52.704

Acid Dissociation Constant (pKa)

9.12

Base Dissociation Constant (pKb)

3.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

K788-0061 in Drug Discovery

Included in Screening Libraries

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

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with K788-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-0061?
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What is the minimum amount of K788-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-0061
  • 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 K788-0061 available by request