S582-0726 Screening compound: 3-fluoro-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)benzamide

S582-0726 Screening compound: 3-fluoro-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)benzamide
S582-0726 Screening compound: 3-fluoro-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S582-0726
3-fluoro-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)benzamide

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

S582-0726

Molecular Formula

C21H19FN4O2 (C21 H19 FN4 O2)

Compound Name

3-fluoro-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)benzamide

IUPAC name

3-fluoro-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)benzamide

SMILES

O=C(c1cccc(F)c1)NCC(Cn1c2ccc1)N(Cc1cnccc1)C2=O

InChI

InChI=1S/C21H19FN4O2/c22-17-6-1-5-16(10-17)20(27)24-12-18-14-25-9-3-7-19(25)21(28)26(18)13-15-4-2-8-23-11-15/h1-11,18H,12-14H2,(H,24,27)/t18-/m0/s1

InChI Key

GCSBCBKMXDGNTK-SFHVURJKSA-N

MDL Number (MFCD)

MFCD31988335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.694

Distribution Coefficient, logD

1.694

Water Solubility, LogSw

-1.62

Polar Surface Area

52.415

Acid Dissociation Constant (pKa)

12.50

Base Dissociation Constant (pKb)

2.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.05

S582-0726 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 S582-0726 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S582-0726?
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What is the minimum amount of S582-0726 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S582-0726
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S582-0726
  • 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 S582-0726 available by request