S531-0673 Screening compound: 2-benzyl-1-oxo-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

S531-0673 Screening compound: 2-benzyl-1-oxo-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
S531-0673 Screening compound: 2-benzyl-1-oxo-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0673
2-benzyl-1-oxo-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

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

S531-0673

Molecular Formula

C25H27N3O3 (C25 H27 N3 O3)

Compound Name

2-benzyl-1-oxo-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

IUPAC name

2-benzyl-1-oxo-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H2H3H4H-pyrrolo[12-a]pyrazine-3-carboxamide

SMILES

CC(C)Oc1ccc(CNC(C(Cn2c3ccc2)N(Cc2ccccc2)C3=O)=O)cc1

InChI

InChI=1S/C25H27N3O3/c1-18(2)31-21-12-10-19(11-13-21)15-26-24(29)23-17-27-14-6-9-22(27)25(30)28(23)16-20-7-4-3-5-8-20/h3-14,18,23H,15-17H2,1-2H3,(H,26,29)/t23-/m0/s1

InChI Key

KKTQXJSNMXEWAN-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD29008613

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.364

Distribution Coefficient, logD

3.364

Water Solubility, LogSw

-3.46

Polar Surface Area

49.748

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

-1.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.00

S531-0673 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 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
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S531-0673 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0673?
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What is the minimum amount of S531-0673 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0673
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0673
  • 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 S531-0673 available by request