C592-3491 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

C592-3491 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
C592-3491 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3491
N-{[4-(2,3-dimethylphenyl)-5-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

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

C592-3491

Molecular Formula

C27H27N5O2S (C27 H27 N5 O2 S)

Compound Name

N-{[4-(2,3-dimethylphenyl)-5-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

IUPAC name

N-{[4-(23-dimethylphenyl)-5-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-124-triazol-3-yl]methyl}benzamide

SMILES

Cc1cccc(NC(CSc2nnc(CNC(c3ccccc3)=O)n2-c2c(C)c(C)ccc2)=O)c1

InChI

InChI=1S/C27H27N5O2S/c1-18-9-7-13-22(15-18)29-25(33)17-35-27-31-30-24(16-28-26(34)21-11-5-4-6-12-21)32(27)23-14-8-10-19(2)20(23)3/h4-15H,16-17H2,1-3H3,(H,28,34)(H,29,33)

InChI Key

RDYPZFYSKONHKZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04417143

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.718

Distribution Coefficient, logD

4.718

Water Solubility, LogSw

-4.47

Polar Surface Area

73.222

Acid Dissociation Constant (pKa)

11.93

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

C592-3491 in Drug Discovery

Included in Screening Libraries

Immunological Library (6760 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C592-3491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3491?
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What is the minimum amount of C592-3491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3491
  • 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 C592-3491 available by request