S582-0679 Screening compound: 4-oxo-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-3,4-dihydrophthalazine-1-carboxamide

S582-0679 Screening compound: 4-oxo-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-3,4-dihydrophthalazine-1-carboxamide
S582-0679 Screening compound: 4-oxo-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-3,4-dihydrophthalazine-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S582-0679
4-oxo-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-3,4-dihydrophthalazine-1-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

S582-0679

Molecular Formula

C23H20N6O3 (C23 H20 N6 O3)

Compound Name

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

IUPAC name

4-oxo-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)-34-dihydrophthalazine-1-carboxamide

SMILES

O=C(C(c1c2cccc1)=NNC2=O)NCC(Cn1c2ccc1)N(Cc1cnccc1)C2=O

InChI

InChI=1S/C23H20N6O3/c30-21-18-7-2-1-6-17(18)20(26-27-21)22(31)25-12-16-14-28-10-4-8-19(28)23(32)29(16)13-15-5-3-9-24-11-15/h1-11,16H,12-14H2,(H,25,31)(H,27,30)/t16-/m0/s1

InChI Key

NCZGETVTSQJNHN-INIZCTEOSA-N

MDL Number (MFCD)

MFCD29015027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.608

Distribution Coefficient, logD

0.456

Water Solubility, LogSw

-1.70

Polar Surface Area

88.807

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

2.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.40

S582-0679 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 S582-0679 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S582-0679?
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What is the minimum amount of S582-0679 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S582-0679
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S582-0679
  • 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 S582-0679 available by request