C592-0504 Screening compound: 3-methyl-N-{[4-(3-methylphenyl)-5-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

C592-0504 Screening compound: 3-methyl-N-{[4-(3-methylphenyl)-5-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
C592-0504 Screening compound: 3-methyl-N-{[4-(3-methylphenyl)-5-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-0504
3-methyl-N-{[4-(3-methylphenyl)-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

C592-0504

Molecular Formula

C27H27N5O2S (C27 H27 N5 O2 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(C(NCc(n2-c3cc(C)ccc3)nnc2SCC(Nc2cc(C)ccc2)=O)=O)c1

InChI

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

InChI Key

HNSVXLPYQLENQQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05886394

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

4.793

Distribution Coefficient, logD

4.792

Water Solubility, LogSw

-4.60

Polar Surface Area

73.523

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

C592-0504 in Drug Discovery

Included in Screening Libraries

Immunological Library (6760 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C592-0504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-0504?
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What is the minimum amount of C592-0504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-0504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-0504
  • 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 C592-0504 available by request