S858-2487 Screening compound: [2-benzyl-5-(3,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

S858-2487 Screening compound: [2-benzyl-5-(3,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol
S858-2487 Screening compound: [2-benzyl-5-(3,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-2487
[2-benzyl-5-(3,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

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

S858-2487

Molecular Formula

C22H24F2N2O2 (C22 H24 F2 N2 O2)

Compound Name

[2-benzyl-5-(3,4-difluorobenzoyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

IUPAC name

[(3aR7aR)-2-benzyl-5-(34-difluorobenzoyl)-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

OC[C@](CN(Cc1ccccc1)C1)(C2)[C@H]1CCN2C(c(cc1)cc(F)c1F)=O

InChI

InChI=1S/C22H24F2N2O2/c23-19-7-6-17(10-20(19)24)21(28)26-9-8-18-12-25(13-22(18,14-26)15-27)11-16-4-2-1-3-5-16/h1-7,10,18,27H,8-9,11-15H2/t18-,22+/m1/s1

InChI Key

VPUSXSJDRBZZIH-GCJKJVERSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.626

Distribution Coefficient, logD

-0.986

Water Solubility, LogSw

-2.91

Polar Surface Area

37.629

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

11.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

S858-2487 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 S858-2487 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-2487?
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What is the minimum amount of S858-2487 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-2487
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-2487
  • 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 S858-2487 available by request