C548-3331 Screening compound: 4-[1-(2,1,3-benzothiadiazole-4-sulfonyl)pyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione

C548-3331 Screening compound: 4-[1-(2,1,3-benzothiadiazole-4-sulfonyl)pyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione
C548-3331 Screening compound: 4-[1-(2,1,3-benzothiadiazole-4-sulfonyl)pyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C548-3331
4-[1-(2,1,3-benzothiadiazole-4-sulfonyl)pyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione

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

C548-3331

Molecular Formula

C23H23N5O5S2 (C23 H23 N5 O5 S2)

Compound Name

4-[1-(2,1,3-benzothiadiazole-4-sulfonyl)pyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazine-2,6-dione

IUPAC name

4-[1-(213-benzothiadiazole-4-sulfonyl)pyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazine-26-dione

SMILES

O=C(C(CCC1)N1S(c1cccc2nsnc12)(=O)=O)N(CC(N1CCc2ccccc2)=O)CC1=O

InChI

InChI=1S/C23H23N5O5S2/c29-20-14-26(15-21(30)27(20)13-11-16-6-2-1-3-7-16)23(31)18-9-5-12-28(18)35(32,33)19-10-4-8-17-22(19)25-34-24-17/h1-4,6-8,10,18H,5,9,11-15H2/t18-/m0/s1

InChI Key

DPQXWKMXILGELS-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14769597

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.6

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.167

Distribution Coefficient, logD

1.167

Water Solubility, LogSw

-2.22

Polar Surface Area

99.754

Acid Dissociation Constant (pKa)

19.09

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

C548-3331 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Anti-HIV1 Library (19540 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C548-3331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C548-3331?
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What is the minimum amount of C548-3331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C548-3331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C548-3331
  • 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 C548-3331 available by request