5594-2799 Screening compound: {[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}(10H-phenothiazin-10-yl)methanone

5594-2799 Screening compound: {[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}(10H-phenothiazin-10-yl)methanone
5594-2799 Screening compound: {[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}(10H-phenothiazin-10-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 5594-2799
{[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}(10H-phenothiazin-10-yl)methanone

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

5594-2799

Molecular Formula

C25H20N4O2S2 (C25 H20 N4 O2 S2)

Compound Name

{[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}(10H-phenothiazin-10-yl)methanone

IUPAC name

{[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl]sulfanyl}(10H-phenothiazin-10-yl)methanone

SMILES

COc(cccc1)c1-c(n1CC=C)nnc1SC(N1c(cccc2)c2Sc2c1cccc2)=O

InChI

InChI=1S/C25H20N4O2S2/c1-3-16-28-23(17-10-4-7-13-20(17)31-2)26-27-24(28)33-25(30)29-18-11-5-8-14-21(18)32-22-15-9-6-12-19(22)29/h3-15H,1,16H2,2H3

InChI Key

GZSZLXXTLUDUGV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03143037

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.916

Distribution Coefficient, logD

5.916

Water Solubility, LogSw

-5.61

Polar Surface Area

46.158

Acid Dissociation Constant (pKa)

21.83

Base Dissociation Constant (pKb)

-0.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

5594-2799 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 5594-2799 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5594-2799?
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What is the minimum amount of 5594-2799 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5594-2799
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5594-2799
  • 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 5594-2799 available by request