S858-4456 Screening compound: 1-{2-[(2,3-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}-2-methoxyethan-1-one

S858-4456 Screening compound: 1-{2-[(2,3-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}-2-methoxyethan-1-one
S858-4456 Screening compound: 1-{2-[(2,3-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}-2-methoxyethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-4456
1-{2-[(2,3-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}-2-methoxyethan-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

S858-4456

Molecular Formula

C18H24F2N2O3 (C18 H24 F2 N2 O3)

Compound Name

1-{2-[(2,3-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}-2-methoxyethan-1-one

IUPAC name

1-[(3aR7aR)-2-[(23-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-methoxyethan-1-one

SMILES

COCC(N1C[C@](CO)(CN(Cc2cccc(F)c2F)C2)[C@H]2CC1)=O

InChI

InChI=1S/C18H24F2N2O3/c1-25-9-16(24)22-6-5-14-8-21(10-18(14,11-22)12-23)7-13-3-2-4-15(19)17(13)20/h2-4,14,23H,5-12H2,1H3/t14-,18+/m1/s1

InChI Key

ULDUHVHFWGTHTQ-KDOFPFPSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.081

Distribution Coefficient, logD

-1.931

Water Solubility, LogSw

-1.61

Polar Surface Area

45.797

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

10.41

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.11

S858-4456 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 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 S858-4456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-4456?
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What is the minimum amount of S858-4456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-4456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-4456
  • 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 S858-4456 available by request