4582-0089 Screening compound: 2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one

4582-0089 Screening compound: 2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one
4582-0089 Screening compound: 2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4582-0089
2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)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

4582-0089

Molecular Formula

C23H18N4OS2 (C23 H18 N4 OS2)

Compound Name

2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one

IUPAC name

2-{[5-(4-methylphenyl)-4H-124-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one

SMILES

Cc(cc1)ccc1-c([nH]1)nnc1SCC(N1c(cccc2)c2Sc2c1cccc2)=O

InChI

InChI=1S/C23H18N4OS2/c1-15-10-12-16(13-11-15)22-24-23(26-25-22)29-14-21(28)27-17-6-2-4-8-19(17)30-20-9-5-3-7-18(20)27/h2-13H,14H2,1H3,(H,24,25,26)

InChI Key

WHGRAAUHUFOFGK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03141919

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.851

Distribution Coefficient, logD

3.674

Water Solubility, LogSw

-4.56

Polar Surface Area

45.849

Acid Dissociation Constant (pKa)

5.41

Base Dissociation Constant (pKb)

0.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

4582-0089 in Drug Discovery

Included in Screening Libraries

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

Nucleic Acid Ligands (8311 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with 4582-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4582-0089?
Check Price and Availability of 4582-0089, 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 4582-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4582-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4582-0089
  • 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 4582-0089 available by request