S997-1292 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methanesulfonyl-7a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

S997-1292 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methanesulfonyl-7a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
S997-1292 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methanesulfonyl-7a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S997-1292
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methanesulfonyl-7a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

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

S997-1292

Molecular Formula

C19H27N3O6S (C19 H27 N3 O6 S)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methanesulfonyl-7a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

IUPAC name

(3aR7aS)-N-(23-dihydro-14-benzodioxin-6-yl)-2-methanesulfonyl-7a-(methoxymethyl)-octahydro-1H-pyrrolo[34-c]pyridine-5-carboxamide

SMILES

COC[C@](CN(C1)S(C)(=O)=O)(CC2)[C@H]1CN2C(Nc(cc1)cc2c1OCCO2)=O

InChI

InChI=1S/C19H27N3O6S/c1-26-13-19-5-6-21(10-14(19)11-22(12-19)29(2,24)25)18(23)20-15-3-4-16-17(9-15)28-8-7-27-16/h3-4,9,14H,5-8,10-13H2,1-2H3,(H,20,23)/t14-,19-/m1/s1

InChI Key

YRUPBCCMBTVSQO-AUUYWEPGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.202

Distribution Coefficient, logD

0.202

Water Solubility, LogSw

-2.46

Polar Surface Area

81.324

Acid Dissociation Constant (pKa)

12.72

Base Dissociation Constant (pKb)

0.32

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

63.16

S997-1292 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S997-1292 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S997-1292?
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What is the minimum amount of S997-1292 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S997-1292
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S997-1292
  • 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 S997-1292 available by request