S987-0552 Screening compound: 1-[(3aR,6aR)-3a-(hydroxymethyl)-5-(2-phenoxyacetyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone

S987-0552 Screening compound: 1-[(3aR,6aR)-3a-(hydroxymethyl)-5-(2-phenoxyacetyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone
S987-0552 Screening compound: 1-[(3aR,6aR)-3a-(hydroxymethyl)-5-(2-phenoxyacetyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methyl-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S987-0552
1-[(3aR,6aR)-3a-(hydroxymethyl)-5-(2-phenoxyacetyl)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

S987-0552

Molecular Formula

C19H26N2O4 (C19 H26 N2 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(C)C(N1C[C@](CO)(CN(C2)C(COc3ccccc3)=O)[C@H]2C1)=O

InChI

InChI=1S/C19H26N2O4/c1-14(2)18(24)21-9-15-8-20(11-19(15,12-21)13-22)17(23)10-25-16-6-4-3-5-7-16/h3-7,14-15,22H,8-13H2,1-2H3/t15-,19-/m0/s1

InChI Key

IKGZDSYOGBNSLK-KXBFYZLASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.952

Distribution Coefficient, logD

0.952

Water Solubility, LogSw

-1.26

Polar Surface Area

58.088

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

9.71

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S987-0552 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S987-0552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S987-0552?
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What is the minimum amount of S987-0552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S987-0552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S987-0552
  • 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 S987-0552 available by request