C592-2822 Screening compound: 1-(azepan-1-yl)-2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

C592-2822 Screening compound: 1-(azepan-1-yl)-2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
C592-2822 Screening compound: 1-(azepan-1-yl)-2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2822
1-(azepan-1-yl)-2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

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

C592-2822

Molecular Formula

C24H31N5OS (C24 H31 N5 OS)

Compound Name

1-(azepan-1-yl)-2-{[4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

IUPAC name

1-(azepan-1-yl)-2-{[4-(23-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}ethan-1-one

SMILES

Cc1cccc(-n2c(SCC(N3CCCCCC3)=O)nnc2Cc2cccn2C)c1C

InChI

InChI=1S/C24H31N5OS/c1-18-10-8-12-21(19(18)2)29-22(16-20-11-9-13-27(20)3)25-26-24(29)31-17-23(30)28-14-6-4-5-7-15-28/h8-13H,4-7,14-17H2,1-3H3

InChI Key

IGCHWCXDUNAVCF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05903022

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.463

Distribution Coefficient, logD

4.450

Water Solubility, LogSw

-4.24

Polar Surface Area

45.009

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

5.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

C592-2822 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C592-2822 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2822?
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What is the minimum amount of C592-2822 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2822
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2822
  • 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 C592-2822 available by request