S975-0594 Screening compound: 7-benzyl-8-[(furan-3-yl)methyl]-2-(2-methoxyethyl)-octahydro-1H-[1,4]diazino[1,2-a]pyrazine-1,6-dione

S975-0594 Screening compound: 7-benzyl-8-[(furan-3-yl)methyl]-2-(2-methoxyethyl)-octahydro-1H-[1,4]diazino[1,2-a]pyrazine-1,6-dione
S975-0594 Screening compound: 7-benzyl-8-[(furan-3-yl)methyl]-2-(2-methoxyethyl)-octahydro-1H-[1,4]diazino[1,2-a]pyrazine-1,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S975-0594
7-benzyl-8-[(furan-3-yl)methyl]-2-(2-methoxyethyl)-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

S975-0594

Molecular Formula

C22H27N3O4 (C22 H27 N3 O4)

Compound Name

7-benzyl-8-[(furan-3-yl)methyl]-2-(2-methoxyethyl)-octahydro-1H-[1,4]diazino[1,2-a]pyrazine-1,6-dione

IUPAC name

(7S9aS)-7-benzyl-8-[(furan-3-yl)methyl]-2-(2-methoxyethyl)-octahydro-1H-[14]diazino[12-a]pyrazine-16-dione

SMILES

COCCN(CCN([C@H]1CN(Cc2cocc2)[C@H]2Cc3ccccc3)C2=O)C1=O

InChI

InChI=1S/C22H27N3O4/c1-28-12-10-23-8-9-25-20(21(23)26)15-24(14-18-7-11-29-16-18)19(22(25)27)13-17-5-3-2-4-6-17/h2-7,11,16,19-20H,8-10,12-15H2,1H3/t19-,20+/m1/s1

InChI Key

KOYVXWZEDBBUHY-UXHICEINSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.381

Distribution Coefficient, logD

1.324

Water Solubility, LogSw

-1.62

Polar Surface Area

52.325

Acid Dissociation Constant (pKa)

19.18

Base Dissociation Constant (pKb)

6.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.46

S975-0594 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

CORONAVIRUS Library (20774 compounds)

Natural-Product-Based Library (3730 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S975-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S975-0594?
Check Price and Availability of S975-0594, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S975-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S975-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S975-0594
  • 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 S975-0594 available by request