S582-0052 Screening compound: 3,5-dimethyl-N-({2-methyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1,2-oxazole-4-sulfonamide

S582-0052 Screening compound: 3,5-dimethyl-N-({2-methyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1,2-oxazole-4-sulfonamide
S582-0052 Screening compound: 3,5-dimethyl-N-({2-methyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1,2-oxazole-4-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S582-0052
3,5-dimethyl-N-({2-methyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1,2-oxazole-4-sulfonamide

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

S582-0052

Molecular Formula

C14H18N4O4S (C14 H18 N4 O4 S)

Compound Name

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

IUPAC name

35-dimethyl-N-({2-methyl-1-oxo-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)-12-oxazole-4-sulfonamide

SMILES

Cc1noc(C)c1S(NCC(Cn1c2ccc1)N(C)C2=O)(=O)=O

InChI

InChI=1S/C14H18N4O4S/c1-9-13(10(2)22-16-9)23(20,21)15-7-11-8-18-6-4-5-12(18)14(19)17(11)3/h4-6,11,15H,7-8H2,1-3H3/t11-/m0/s1

InChI Key

KRJMVPLIWOVSFG-NSHDSACASA-N

MDL Number (MFCD)

MFCD29011206

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.075

Distribution Coefficient, logD

0.065

Water Solubility, LogSw

-2.34

Polar Surface Area

82.318

Acid Dissociation Constant (pKa)

9.02

Base Dissociation Constant (pKb)

-3.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

S582-0052 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS MPO Library (28609 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:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S582-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S582-0052?
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What is the minimum amount of S582-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S582-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S582-0052
  • 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 S582-0052 available by request