S974-0522 Screening compound: 2-(2,5-difluorobenzoyl)-7-(dimethylamino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazin-4-one

S974-0522 Screening compound: 2-(2,5-difluorobenzoyl)-7-(dimethylamino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazin-4-one
S974-0522 Screening compound: 2-(2,5-difluorobenzoyl)-7-(dimethylamino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S974-0522
2-(2,5-difluorobenzoyl)-7-(dimethylamino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazin-4-one

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

S974-0522

Molecular Formula

C20H27F2N3O2 (C20 H27 F2 N3 O2)

Compound Name

2-(2,5-difluorobenzoyl)-7-(dimethylamino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazin-4-one

IUPAC name

(3S7S8aS)-2-(25-difluorobenzoyl)-7-(dimethylamino)-3-(2-methylpropyl)-octahydropyrrolo[12-a]pyrazin-4-one

SMILES

CC(C)C[C@@H](C(N(C[C@H](C1)N(C)C)[C@@H]1C1)=O)N1C(c(cc(cc1)F)c1F)=O

InChI

InChI=1S/C20H27F2N3O2/c1-12(2)7-18-20(27)24-10-14(23(3)4)9-15(24)11-25(18)19(26)16-8-13(21)5-6-17(16)22/h5-6,8,12,14-15,18H,7,9-11H2,1-4H3/t14-,15-,18+/m1/s1

InChI Key

DKLUVGACUQCMOO-RKVPGOIHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.630

Distribution Coefficient, logD

0.925

Water Solubility, LogSw

-3.03

Polar Surface Area

35.446

Acid Dissociation Constant (pKa)

19.69

Base Dissociation Constant (pKb)

9.10

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

60.00

S974-0522 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 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)

Ion Channels Focused Library (26372 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Structure:
  • Pool
  • Mimetics
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S974-0522 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S974-0522?
Check Price and Availability of S974-0522, 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 S974-0522 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S974-0522
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S974-0522
  • 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 S974-0522 available by request