S531-0321 Screening compound: 3-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZINE-1-CARBONYL}-2-(2-METHYLPROPYL)-1H,2H,3H,4H-PYRROLO[1,2-A]PYRAZIN-1-ONE

S531-0321 Screening compound: 3-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZINE-1-CARBONYL}-2-(2-METHYLPROPYL)-1H,2H,3H,4H-PYRROLO[1,2-A]PYRAZIN-1-ONE
S531-0321 Screening compound: 3-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZINE-1-CARBONYL}-2-(2-METHYLPROPYL)-1H,2H,3H,4H-PYRROLO[1,2-A]PYRAZIN-1-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0321
3-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZINE-1-CARBONYL}-2-(2-METHYLPROPYL)-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

S531-0321

Molecular Formula

C24H30N4O4 (C24 H30 N4 O4)

Compound Name

3-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZINE-1-CARBONYL}-2-(2-METHYLPROPYL)-1H,2H,3H,4H-PYRROLO[1,2-A]PYRAZIN-1-ONE

IUPAC name

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

SMILES

CC(C)CN(C(Cn1c2ccc1)C(N1CCN(Cc(cc3)cc4c3OCO4)CC1)=O)C2=O

InChI

InChI=1S/C24H30N4O4/c1-17(2)13-28-20(15-27-7-3-4-19(27)24(28)30)23(29)26-10-8-25(9-11-26)14-18-5-6-21-22(12-18)32-16-31-21/h3-7,12,17,20H,8-11,13-16H2,1-2H3/t20-/m0/s1

InChI Key

LZGNNYQWLMMHRV-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD29012475

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.517

Distribution Coefficient, logD

2.240

Water Solubility, LogSw

-2.75

Polar Surface Area

56.108

Acid Dissociation Constant (pKa)

20.14

Base Dissociation Constant (pKb)

7.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S531-0321 in Drug Discovery

Included in Screening Libraries

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

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 S531-0321 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0321?
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What is the minimum amount of S531-0321 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0321
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0321
  • 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 S531-0321 available by request