S997-1800 Screening compound: {2-benzyl-5-[(3-chlorophenyl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl}methanol

S997-1800 Screening compound: {2-benzyl-5-[(3-chlorophenyl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl}methanol
S997-1800 Screening compound: {2-benzyl-5-[(3-chlorophenyl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S997-1800
{2-benzyl-5-[(3-chlorophenyl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-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

S997-1800

Molecular Formula

C22H27ClN2O (C22 H27 ClN2 O)

Compound Name

{2-benzyl-5-[(3-chlorophenyl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl}methanol

IUPAC name

[(3aR7aS)-2-benzyl-5-[(3-chlorophenyl)methyl]-octahydro-1H-pyrrolo[34-c]pyridin-7a-yl]methanol

SMILES

OC[C@@]1(CN(Cc2ccccc2)C2)[C@H]2CN(Cc2cccc(Cl)c2)CC1

InChI

InChI=1S/C22H27ClN2O/c23-21-8-4-7-19(11-21)13-24-10-9-22(17-26)16-25(15-20(22)14-24)12-18-5-2-1-3-6-18/h1-8,11,20,26H,9-10,12-17H2/t20-,22+/m0/s1

InChI Key

ZXGRKLFKJYYRQO-RBBKRZOGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.92

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.538

Distribution Coefficient, logD

-0.028

Water Solubility, LogSw

-3.49

Polar Surface Area

24.713

Acid Dissociation Constant (pKa)

16.37

Base Dissociation Constant (pKb)

10.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.46

S997-1800 in Drug Discovery

Included in Screening Libraries

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

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S997-1800 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S997-1800?
Check Price and Availability of S997-1800, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S997-1800 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S997-1800
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S997-1800
  • 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 S997-1800 available by request