S974-0588 Screening compound: 2-[2-(benzyloxy)acetyl]-7-(dimethylamino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazin-4-one

S974-0588 Screening compound: 2-[2-(benzyloxy)acetyl]-7-(dimethylamino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazin-4-one
S974-0588 Screening compound: 2-[2-(benzyloxy)acetyl]-7-(dimethylamino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S974-0588
2-[2-(benzyloxy)acetyl]-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

S974-0588

Molecular Formula

C22H33N3O3 (C22 H33 N3 O3)

Compound Name

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

IUPAC name

(3S7S8aS)-2-[2-(benzyloxy)acetyl]-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(COCc1ccccc1)=O

InChI

InChI=1S/C22H33N3O3/c1-16(2)10-20-22(27)24-12-18(23(3)4)11-19(24)13-25(20)21(26)15-28-14-17-8-6-5-7-9-17/h5-9,16,18-20H,10-15H2,1-4H3/t18-,19+,20+/m1/s1

InChI Key

PSNKUENPPCXYTK-AABGKKOBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.084

Distribution Coefficient, logD

0.380

Water Solubility, LogSw

-2.31

Polar Surface Area

43.353

Acid Dissociation Constant (pKa)

20.42

Base Dissociation Constant (pKb)

9.10

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

63.64

S974-0588 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 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)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Structure:
  • Pool
  • Mimetics
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S974-0588 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S974-0588?
Check Price and Availability of S974-0588, 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 S974-0588 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S974-0588
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S974-0588
  • 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 S974-0588 available by request