C456-0049 Screening compound: 2-[(9-ethyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]ethyl phenyl ether

C456-0049 Screening compound: 2-[(9-ethyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]ethyl phenyl ether
C456-0049 Screening compound: 2-[(9-ethyl-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 C456-0049
2-[(9-ethyl-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

C456-0049

Molecular Formula

C18H18N4OS (C18 H18 N4 OS)

Compound Name

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

IUPAC name

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

SMILES

CCn(c(cccc1)c1n12)c2nnc1SCCOc1ccccc1

InChI

InChI=1S/C18H18N4OS/c1-2-21-15-10-6-7-11-16(15)22-17(21)19-20-18(22)24-13-12-23-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3

InChI Key

POYYNWXGSLCXJH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06245101

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.652

Distribution Coefficient, logD

3.631

Water Solubility, LogSw

-3.69

Polar Surface Area

32.069

Acid Dissociation Constant (pKa)

24.24

Base Dissociation Constant (pKb)

6.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

C456-0049 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with C456-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C456-0049?
Check Price and Availability of C456-0049, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C456-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C456-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C456-0049
  • 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 C456-0049 available by request