S987-1041 Screening compound: 1-[(3aR,6aR)-5-(5-chloro-2-fluorobenzoyl)-3a-(hydroxymethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone

S987-1041 Screening compound: 1-[(3aR,6aR)-5-(5-chloro-2-fluorobenzoyl)-3a-(hydroxymethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone
S987-1041 Screening compound: 1-[(3aR,6aR)-5-(5-chloro-2-fluorobenzoyl)-3a-(hydroxymethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S987-1041
1-[(3aR,6aR)-5-(5-chloro-2-fluorobenzoyl)-3a-(hydroxymethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone

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

S987-1041

Molecular Formula

C18H22ClFN2O3 (C18 H22 ClFN2 O3)

Compound Name

1-[(3aR,6aR)-5-(5-chloro-2-fluorobenzoyl)-3a-(hydroxymethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone

IUPAC name

1-[(3aR6aR)-5-(5-chloro-2-fluorobenzoyl)-3a-(hydroxymethyl)-octahydropyrrolo[34-c]pyrrol-2-yl]-2-methylpropan-1-one

SMILES

CC(C)C(N(C1)C[C@@](CO)(C2)[C@H]1CN2C(c(cc(cc1)Cl)c1F)=O)=O

InChI

InChI=1S/C18H22ClFN2O3/c1-11(2)16(24)21-6-12-7-22(9-18(12,8-21)10-23)17(25)14-5-13(19)3-4-15(14)20/h3-5,11-12,23H,6-10H2,1-2H3/t12-,18-/m0/s1

InChI Key

BOEVFOWFXHLEHR-SGTLLEGYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.84

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.098

Distribution Coefficient, logD

2.098

Water Solubility, LogSw

-3.06

Polar Surface Area

51.116

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

1.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S987-1041 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)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S987-1041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S987-1041?
Check Price and Availability of S987-1041, 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 S987-1041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S987-1041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S987-1041
  • 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 S987-1041 available by request