S582-0468 Screening compound: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-N-{[2-(2-methoxyethyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl]methyl}benzamide

S582-0468 Screening compound: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-N-{[2-(2-methoxyethyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl]methyl}benzamide
S582-0468 Screening compound: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-N-{[2-(2-methoxyethyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S582-0468
4-(2,5-dimethyl-1H-pyrrol-1-yl)-N-{[2-(2-methoxyethyl)-1-oxo-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

S582-0468

Molecular Formula

C24H28N4O3 (C24 H28 N4 O3)

Compound Name

4-(2,5-dimethyl-1H-pyrrol-1-yl)-N-{[2-(2-methoxyethyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl]methyl}benzamide

IUPAC name

4-(25-dimethyl-1H-pyrrol-1-yl)-N-{[2-(2-methoxyethyl)-1-oxo-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl]methyl}benzamide

SMILES

Cc1ccc(C)n1-c(cc1)ccc1C(NCC(Cn1c2ccc1)N(CCOC)C2=O)=O

InChI

InChI=1S/C24H28N4O3/c1-17-6-7-18(2)28(17)20-10-8-19(9-11-20)23(29)25-15-21-16-26-12-4-5-22(26)24(30)27(21)13-14-31-3/h4-12,21H,13-16H2,1-3H3,(H,25,29)/t21-/m0/s1

InChI Key

QCLKNXSGXLDLQB-NRFANRHFSA-N

MDL Number (MFCD)

MFCD31991315

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.287

Distribution Coefficient, logD

2.287

Water Solubility, LogSw

-2.56

Polar Surface Area

54.379

Acid Dissociation Constant (pKa)

13.20

Base Dissociation Constant (pKb)

-3.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S582-0468 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S582-0468 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S582-0468?
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What is the minimum amount of S582-0468 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S582-0468
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S582-0468
  • 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 S582-0468 available by request