C456-0057 Screening compound: 2-[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]ethyl phenyl ether

C456-0057 Screening compound: 2-[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]ethyl phenyl ether
C456-0057 Screening compound: 2-[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]ethyl phenyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound C456-0057
2-[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]ethyl phenyl ether

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

C456-0057

Molecular Formula

C23H20N4OS (C23 H20 N4 OS)

Compound Name

2-[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]ethyl phenyl ether

IUPAC name

7-benzyl-3-[(2-phenoxyethyl)sulfanyl]-2457-tetraazatricyclo[6.4.0.0^{26}]dodeca-1(8)35911-pentaene

SMILES

C(CSc1nnc2n1c(cccc1)c1n2Cc1ccccc1)Oc1ccccc1

InChI

InChI=1S/C23H20N4OS/c1-3-9-18(10-4-1)17-26-20-13-7-8-14-21(20)27-22(26)24-25-23(27)29-16-15-28-19-11-5-2-6-12-19/h1-14H,15-17H2

InChI Key

ZRYKNRMLFBBDGW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.817

Distribution Coefficient, logD

4.772

Water Solubility, LogSw

-4.85

Polar Surface Area

32.073

Acid Dissociation Constant (pKa)

22.72

Base Dissociation Constant (pKb)

6.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

C456-0057 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C456-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C456-0057?
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What is the minimum amount of C456-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C456-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C456-0057
  • 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 C456-0057 available by request