S987-1044 Screening compound: 1-[(3aR,6aR)-5-(5-chloro-2-methoxybenzoyl)-3a-(hydroxymethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone

S987-1044 Screening compound: 1-[(3aR,6aR)-5-(5-chloro-2-methoxybenzoyl)-3a-(hydroxymethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone
S987-1044 Screening compound: 1-[(3aR,6aR)-5-(5-chloro-2-methoxybenzoyl)-3a-(hydroxymethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S987-1044
1-[(3aR,6aR)-5-(5-chloro-2-methoxybenzoyl)-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

S987-1044

Molecular Formula

C19H25ClN2O4 (C19 H25 ClN2 O4)

Compound Name

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

IUPAC name

1-[(3aR6aR)-5-(5-chloro-2-methoxybenzoyl)-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)c1OC)=O)=O

InChI

InChI=1S/C19H25ClN2O4/c1-12(2)17(24)21-7-13-8-22(10-19(13,9-21)11-23)18(25)15-6-14(20)4-5-16(15)26-3/h4-6,12-13,23H,7-11H2,1-3H3/t13-,19-/m0/s1

InChI Key

JJSLDPRFUYYHAZ-DJJJIMSYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.87

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.824

Distribution Coefficient, logD

1.824

Water Solubility, LogSw

-2.73

Polar Surface Area

58.746

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

1.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S987-1044 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 S987-1044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S987-1044?
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What is the minimum amount of S987-1044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S987-1044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S987-1044
  • 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 S987-1044 available by request