C592-2831 Screening compound: 2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide

C592-2831 Screening compound: 2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide
C592-2831 Screening compound: 2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2831
2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)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

C592-2831

Molecular Formula

C26H29N5O2S (C26 H29 N5 O2 S)

Compound Name

2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide

IUPAC name

2-{[4-(23-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide

SMILES

CCOc(cccc1)c1NC(CSc1nnc(Cc2cccn2C)n1-c1c(C)c(C)ccc1)=O

InChI

InChI=1S/C26H29N5O2S/c1-5-33-23-14-7-6-12-21(23)27-25(32)17-34-26-29-28-24(16-20-11-9-15-30(20)4)31(26)22-13-8-10-18(2)19(22)3/h6-15H,5,16-17H2,1-4H3,(H,27,32)

InChI Key

XPPLIQMLAGFLCK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05903055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.879

Distribution Coefficient, logD

4.879

Water Solubility, LogSw

-4.46

Polar Surface Area

57.947

Acid Dissociation Constant (pKa)

11.46

Base Dissociation Constant (pKb)

5.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

C592-2831 in Drug Discovery

Included in Screening Libraries

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Nervous system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C592-2831 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2831?
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What is the minimum amount of C592-2831 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2831
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2831
  • 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 C592-2831 available by request