S858-1413 Screening compound: {5-[(4-chlorophenyl)methyl]-2-cyclopropanecarbonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

S858-1413 Screening compound: {5-[(4-chlorophenyl)methyl]-2-cyclopropanecarbonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol
S858-1413 Screening compound: {5-[(4-chlorophenyl)methyl]-2-cyclopropanecarbonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1413
{5-[(4-chlorophenyl)methyl]-2-cyclopropanecarbonyl-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

S858-1413

Molecular Formula

C19H25ClN2O2 (C19 H25 ClN2 O2)

Compound Name

{5-[(4-chlorophenyl)methyl]-2-cyclopropanecarbonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

IUPAC name

[(3aS7aR)-5-[(4-chlorophenyl)methyl]-2-cyclopropanecarbonyl-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

OC[C@@]1(CN(C2)C(C3CC3)=O)[C@H]2CCN(Cc(cc2)ccc2Cl)C1

InChI

InChI=1S/C19H25ClN2O2/c20-17-5-1-14(2-6-17)9-21-8-7-16-10-22(18(24)15-3-4-15)12-19(16,11-21)13-23/h1-2,5-6,15-16,23H,3-4,7-13H2/t16-,19-/m1/s1

InChI Key

JJCKSEFZMYVYFQ-VQIMIIECSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.87

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

2.350

Distribution Coefficient, logD

1.053

Water Solubility, LogSw

-2.67

Polar Surface Area

38.152

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

8.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

63.16

S858-1413 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 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 S858-1413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1413?
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What is the minimum amount of S858-1413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1413
  • 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 S858-1413 available by request