S997-0343 Screening compound: 1-{2-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}ethan-1-one

S997-0343 Screening compound: 1-{2-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}ethan-1-one
S997-0343 Screening compound: 1-{2-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S997-0343
1-{2-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}ethan-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

S997-0343

Molecular Formula

C19H26N2O3 (C19 H26 N2 O3)

Compound Name

1-{2-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl}ethan-1-one

IUPAC name

1-[(3aS7aS)-2-[(23-dihydro-1-benzofuran-5-yl)methyl]-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]ethan-1-one

SMILES

CC(N1C[C@@H](CN(Cc(cc2)cc3c2OCC3)C2)[C@]2(CO)CC1)=O

InChI

InChI=1S/C19H26N2O3/c1-14(23)21-6-5-19(13-22)12-20(10-17(19)11-21)9-15-2-3-18-16(8-15)4-7-24-18/h2-3,8,17,22H,4-7,9-13H2,1H3/t17-,19-/m1/s1

InChI Key

FVHBLASDCNTEEO-IEBWSBKVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.981

Distribution Coefficient, logD

-3.837

Water Solubility, LogSw

-1.89

Polar Surface Area

46.606

Acid Dissociation Constant (pKa)

16.37

Base Dissociation Constant (pKb)

12.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

63.16

S997-0343 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S997-0343 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S997-0343?
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What is the minimum amount of S997-0343 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S997-0343
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S997-0343
  • 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 S997-0343 available by request