C592-2999 Screening compound: 2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C592-2999 Screening compound: 2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
C592-2999 Screening compound: 2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2999
2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)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

C592-2999

Molecular Formula

C24H22ClN5O3S (C24 H22 ClN5 O3 S)

Compound Name

2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

IUPAC name

2-{[4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}-N-(23-dihydro-14-benzodioxin-6-yl)acetamide

SMILES

Cn1c(Cc(n2-c(cc3)ccc3Cl)nnc2SCC(Nc(cc2)cc3c2OCCO3)=O)ccc1

InChI

InChI=1S/C24H22ClN5O3S/c1-29-10-2-3-19(29)14-22-27-28-24(30(22)18-7-4-16(25)5-8-18)34-15-23(31)26-17-6-9-20-21(13-17)33-12-11-32-20/h2-10,13H,11-12,14-15H2,1H3,(H,26,31)

InChI Key

MCJGRAHWKULGLT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05903135

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.99

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.403

Distribution Coefficient, logD

3.403

Water Solubility, LogSw

-3.80

Polar Surface Area

67.559

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

C592-2999 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Human Proteases Annotated Library (2868 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C592-2999 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2999?
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What is the minimum amount of C592-2999 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2999
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2999
  • 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 C592-2999 available by request