S997-0654 Screening compound: {2-methanesulfonyl-5-[(pyridin-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl}methanol

S997-0654 Screening compound: {2-methanesulfonyl-5-[(pyridin-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl}methanol
S997-0654 Screening compound: {2-methanesulfonyl-5-[(pyridin-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S997-0654
{2-methanesulfonyl-5-[(pyridin-4-yl)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

S997-0654

Molecular Formula

C15H23N3O3S (C15 H23 N3 O3 S)

Compound Name

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

IUPAC name

[(3aR7aS)-2-methanesulfonyl-5-[(pyridin-4-yl)methyl]-octahydro-1H-pyrrolo[34-c]pyridin-7a-yl]methanol

SMILES

CS(N(C1)C[C@]2(CO)[C@H]1CN(Cc1ccncc1)CC2)(=O)=O

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

-0.453

Distribution Coefficient, logD

-0.691

Water Solubility, LogSw

-1.36

Polar Surface Area

61.884

Acid Dissociation Constant (pKa)

16.37

Base Dissociation Constant (pKb)

7.26

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

S997-0654 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S997-0654 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S997-0654?
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What is the minimum amount of S997-0654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S997-0654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S997-0654
  • 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 S997-0654 available by request