S858-1653 Screening compound: 1-{5-[(2,3-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}-2-methoxyethan-1-one

S858-1653 Screening compound: 1-{5-[(2,3-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}-2-methoxyethan-1-one
S858-1653 Screening compound: 1-{5-[(2,3-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}-2-methoxyethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1653
1-{5-[(2,3-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-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

S858-1653

Molecular Formula

C18H24F2N2O3 (C18 H24 F2 N2 O3)

Compound Name

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

IUPAC name

1-[(3aS7aR)-5-[(23-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-methoxyethan-1-one

SMILES

COCC(N(C1)C[C@]2(CO)[C@H]1CCN(Cc1cccc(F)c1F)C2)=O

InChI

InChI=1S/C18H24F2N2O3/c1-25-9-16(24)22-8-14-5-6-21(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

HHCKHXWFIFLIRB-RDTXWAMCSA-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

1.024

Distribution Coefficient, logD

-0.173

Water Solubility, LogSw

-1.62

Polar Surface Area

45.797

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

8.57

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.11

S858-1653 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 S858-1653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1653?
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What is the minimum amount of S858-1653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1653
  • 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 S858-1653 available by request