S975-0629 Screening compound: 8-(2,4-difluorobenzenesulfonyl)-7-methyl-2-(2-methylpropyl)-octahydro-1H-[1,4]diazino[1,2-a]pyrazine-1,6-dione

S975-0629 Screening compound: 8-(2,4-difluorobenzenesulfonyl)-7-methyl-2-(2-methylpropyl)-octahydro-1H-[1,4]diazino[1,2-a]pyrazine-1,6-dione
S975-0629 Screening compound: 8-(2,4-difluorobenzenesulfonyl)-7-methyl-2-(2-methylpropyl)-octahydro-1H-[1,4]diazino[1,2-a]pyrazine-1,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S975-0629
8-(2,4-difluorobenzenesulfonyl)-7-methyl-2-(2-methylpropyl)-octahydro-1H-[1,4]diazino[1,2-a]pyrazine-1,6-dione

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

S975-0629

Molecular Formula

C18H23F2N3O4S (C18 H23 F2 N3 O4 S)

Compound Name

8-(2,4-difluorobenzenesulfonyl)-7-methyl-2-(2-methylpropyl)-octahydro-1H-[1,4]diazino[1,2-a]pyrazine-1,6-dione

IUPAC name

(7S9aS)-8-(24-difluorobenzenesulfonyl)-7-methyl-2-(2-methylpropyl)-octahydro-1H-[14]diazino[12-a]pyrazine-16-dione

SMILES

CC(C)CN(CCN([C@H]1CN([C@H]2C)S(c(ccc(F)c3)c3F)(=O)=O)C2=O)C1=O

InChI

InChI=1S/C18H23F2N3O4S/c1-11(2)9-21-6-7-22-15(18(21)25)10-23(12(3)17(22)24)28(26,27)16-5-4-13(19)8-14(16)20/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3/t12-,15+/m0/s1

InChI Key

MYKACIAYQNHPSI-SWLSCSKDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.630

Distribution Coefficient, logD

1.630

Water Solubility, LogSw

-2.46

Polar Surface Area

64.701

Acid Dissociation Constant (pKa)

19.28

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S975-0629 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CORONAVIRUS Library (20774 compounds)

Natural-Product-Based Library (3730 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Structure:
  • Pool
  • Mimetics
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Epigenetic
  • PPI modulators

References: we are preparing a list of scientific research reports with S975-0629 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S975-0629?
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What is the minimum amount of S975-0629 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S975-0629
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S975-0629
  • 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 S975-0629 available by request