G534-2539 Screening compound: ethyl 5-{[2-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-1,3-benzodiazol-1-yl]methyl}-1,2-oxazole-3-carboxylate

G534-2539 Screening compound: ethyl 5-{[2-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-1,3-benzodiazol-1-yl]methyl}-1,2-oxazole-3-carboxylate
G534-2539 Screening compound: ethyl 5-{[2-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-1,3-benzodiazol-1-yl]methyl}-1,2-oxazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G534-2539
ethyl 5-{[2-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-1,3-benzodiazol-1-yl]methyl}-1,2-oxazole-3-carboxylate

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

G534-2539

Molecular Formula

C23H22N4O5S (C23 H22 N4 O5 S)

Compound Name

ethyl 5-{[2-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-1,3-benzodiazol-1-yl]methyl}-1,2-oxazole-3-carboxylate

IUPAC name

ethyl 5-{[2-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-13-benzodiazol-1-yl]methyl}-12-oxazole-3-carboxylate

SMILES

CCOC(c1noc(Cn2c(SCC(Nc(cc3)ccc3OC)=O)nc3c2cccc3)c1)=O

InChI

InChI=1S/C23H22N4O5S/c1-3-31-22(29)19-12-17(32-26-19)13-27-20-7-5-4-6-18(20)25-23(27)33-14-21(28)24-15-8-10-16(30-2)11-9-15/h4-12H,3,13-14H2,1-2H3,(H,24,28)

InChI Key

KSMKXGXAQAIKCB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15016881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.419

Distribution Coefficient, logD

4.419

Water Solubility, LogSw

-4.29

Polar Surface Area

82.901

Acid Dissociation Constant (pKa)

12.50

Base Dissociation Constant (pKb)

4.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

G534-2539 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with G534-2539 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G534-2539?
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What is the minimum amount of G534-2539 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G534-2539
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G534-2539
  • 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 G534-2539 available by request