S985-0047 Screening compound: 1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenoxyethan-1-one

S985-0047 Screening compound: 1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenoxyethan-1-one
S985-0047 Screening compound: 1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenoxyethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S985-0047
1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenoxyethan-1-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

S985-0047

Molecular Formula

C20H27N3O3 (C20 H27 N3 O3)

Compound Name

1-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenoxyethan-1-one

IUPAC name

1-[(3aS6aS)-5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[34-c]pyrrol-2-yl]-2-phenoxyethan-1-one

SMILES

CN(C[C@H]1CN(C2)C(COc3ccccc3)=O)C[C@@]12C(N1CCCC1)=O

InChI

InChI=1S/C20H27N3O3/c1-21-11-16-12-23(18(24)13-26-17-7-3-2-4-8-17)15-20(16,14-21)19(25)22-9-5-6-10-22/h2-4,7-8,16H,5-6,9-15H2,1H3/t16-,20-/m0/s1

InChI Key

YLGGNCFPSXFINP-JXFKEZNVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.040

Distribution Coefficient, logD

-4.633

Water Solubility, LogSw

-1.70

Polar Surface Area

44.736

Acid Dissociation Constant (pKa)

24.97

Base Dissociation Constant (pKb)

13.07

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S985-0047 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S985-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S985-0047?
Check Price and Availability of S985-0047, 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 S985-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S985-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S985-0047
  • 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 S985-0047 available by request