S582-0652 Screening compound: 3-(1,3-benzothiazol-2-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)propanamide

S582-0652 Screening compound: 3-(1,3-benzothiazol-2-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)propanamide
S582-0652 Screening compound: 3-(1,3-benzothiazol-2-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S582-0652
3-(1,3-benzothiazol-2-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)propanamide

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

S582-0652

Molecular Formula

C24H23N5O2S (C24 H23 N5 O2 S)

Compound Name

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

IUPAC name

3-(13-benzothiazol-2-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)propanamide

SMILES

O=C(CCc1nc(cccc2)c2s1)NCC(Cn1c2ccc1)N(Cc1cnccc1)C2=O

InChI

InChI=1S/C24H23N5O2S/c30-22(9-10-23-27-19-6-1-2-8-21(19)32-23)26-14-18-16-28-12-4-7-20(28)24(31)29(18)15-17-5-3-11-25-13-17/h1-8,11-13,18H,9-10,14-16H2,(H,26,30)/t18-/m0/s1

InChI Key

JAXONAAYXPJAKY-SFHVURJKSA-N

MDL Number (MFCD)

MFCD31974924

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.193

Distribution Coefficient, logD

2.193

Water Solubility, LogSw

-2.18

Polar Surface Area

62.418

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

2.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

S582-0652 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 S582-0652 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S582-0652?
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What is the minimum amount of S582-0652 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S582-0652
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S582-0652
  • 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 S582-0652 available by request