C592-2997 Screening compound: 2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide

C592-2997 Screening compound: 2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
C592-2997 Screening compound: 2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2997
2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)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

C592-2997

Molecular Formula

C22H19ClFN5OS (C22 H19 ClFN5 OS)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(Cc(n2-c(cc3)ccc3Cl)nnc2SCC(Nc(cc2)ccc2F)=O)ccc1

InChI

InChI=1S/C22H19ClFN5OS/c1-28-12-2-3-19(28)13-20-26-27-22(29(20)18-10-4-15(23)5-11-18)31-14-21(30)25-17-8-6-16(24)7-9-17/h2-12H,13-14H2,1H3,(H,25,30)

InChI Key

ORILCZFIRUMDPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05903118

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.94

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.459

Distribution Coefficient, logD

4.459

Water Solubility, LogSw

-4.66

Polar Surface Area

51.736

Acid Dissociation Constant (pKa)

11.09

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

C592-2997 in Drug Discovery

Included in Screening Libraries

Human Ion Channels Annotated Library (353 compounds)

Immunological Library (6760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C592-2997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2997?
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What is the minimum amount of C592-2997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2997
  • 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 C592-2997 available by request