E157-1991 Screening compound: 4-methoxy-N-(5-{[4-(4-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide

E157-1991 Screening compound: 4-methoxy-N-(5-{[4-(4-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide
E157-1991 Screening compound: 4-methoxy-N-(5-{[4-(4-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E157-1991
4-methoxy-N-(5-{[4-(4-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide

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

E157-1991

Molecular Formula

C21H23N5O4S2 (C21 H23 N5 O4 S2)

Compound Name

4-methoxy-N-(5-{[4-(4-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide

IUPAC name

4-methoxy-N-(5-{[4-(4-methylphenyl)piperazin-1-yl]sulfonyl}-134-thiadiazol-2-yl)benzamide

SMILES

Cc(cc1)ccc1N(CC1)CCN1S(c1nnc(NC(c(cc2)ccc2OC)=O)s1)(=O)=O

InChI

InChI=1S/C21H23N5O4S2/c1-15-3-7-17(8-4-15)25-11-13-26(14-12-25)32(28,29)21-24-23-20(31-21)22-19(27)16-5-9-18(30-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,22,23,27)

InChI Key

AGGYAGDDNSEYCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14843590

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.58

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.942

Distribution Coefficient, logD

2.622

Water Solubility, LogSw

-3.98

Polar Surface Area

89.164

Acid Dissociation Constant (pKa)

6.10

Base Dissociation Constant (pKb)

5.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

E157-1991 in Drug Discovery

Included in Screening Libraries

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

Purinergic Library (3321 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E157-1991 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E157-1991?
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What is the minimum amount of E157-1991 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E157-1991
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E157-1991
  • 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 E157-1991 available by request