S531-0043 Screening compound: 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one

S531-0043 Screening compound: 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
S531-0043 Screening compound: 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0043
3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-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

S531-0043

Molecular Formula

C20H22N4O4 (C20 H22 N4 O4)

Compound Name

3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one

IUPAC name

3-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-1H2H3H4H-pyrrolo[12-a]pyrazin-1-one

SMILES

O=C(C(Cn1c2ccc1)NC2=O)N1CCN(Cc(cc2)cc3c2OCO3)CC1

InChI

InChI=1S/C20H22N4O4/c25-19-16-2-1-5-24(16)12-15(21-19)20(26)23-8-6-22(7-9-23)11-14-3-4-17-18(10-14)28-13-27-17/h1-5,10,15H,6-9,11-13H2,(H,21,25)/t15-/m0/s1

InChI Key

SYTYGNRCMVVSTA-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD29014620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.906

Distribution Coefficient, logD

0.629

Water Solubility, LogSw

-2.09

Polar Surface Area

65.407

Acid Dissociation Constant (pKa)

12.41

Base Dissociation Constant (pKb)

7.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

S531-0043 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S531-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0043?
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What is the minimum amount of S531-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0043
  • 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 S531-0043 available by request