S582-0561 Screening compound: N-({2-benzyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-2,5-difluorobenzamide

S582-0561 Screening compound: N-({2-benzyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-2,5-difluorobenzamide
S582-0561 Screening compound: N-({2-benzyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-2,5-difluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S582-0561
N-({2-benzyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-2,5-difluorobenzamide

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

S582-0561

Molecular Formula

C22H19F2N3O2 (C22 H19 F2 N3 O2)

Compound Name

N-({2-benzyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-2,5-difluorobenzamide

IUPAC name

N-({2-benzyl-1-oxo-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)-25-difluorobenzamide

SMILES

O=C(c(cc(cc1)F)c1F)NCC(Cn1c2ccc1)N(Cc1ccccc1)C2=O

InChI

InChI=1S/C22H19F2N3O2/c23-16-8-9-19(24)18(11-16)21(28)25-12-17-14-26-10-4-7-20(26)22(29)27(17)13-15-5-2-1-3-6-15/h1-11,17H,12-14H2,(H,25,28)/t17-/m0/s1

InChI Key

PMFCUUHQZRTGMX-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD29011357

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.516

Distribution Coefficient, logD

3.516

Water Solubility, LogSw

-3.73

Polar Surface Area

42.898

Acid Dissociation Constant (pKa)

11.56

Base Dissociation Constant (pKb)

-4.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

S582-0561 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

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

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S582-0561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S582-0561?
Check Price and Availability of S582-0561, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S582-0561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S582-0561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S582-0561
  • 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 S582-0561 available by request