S996-0271 Screening compound: 3-{2-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

S996-0271 Screening compound: 3-{2-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
S996-0271 Screening compound: 3-{2-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S996-0271
3-{2-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-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

S996-0271

Molecular Formula

C18H23N3O6S (C18 H23 N3 O6 S)

Compound Name

3-{2-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

IUPAC name

3-{2-[(3aR7aS)-3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-oxoethyl}-23-dihydro-13-benzoxazol-2-one

SMILES

CS(N(C1)C[C@@](CO)(C2)[C@H]1CCN2C(CN(c(cccc1)c1O1)C1=O)=O)(=O)=O

InChI

InChI=1S/C18H23N3O6S/c1-28(25,26)20-8-13-6-7-19(10-18(13,11-20)12-22)16(23)9-21-14-4-2-3-5-15(14)27-17(21)24/h2-5,13,22H,6-12H2,1H3/t13-,18-/m1/s1

InChI Key

HQNRLXCFORTRIY-FZKQIMNGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.46

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.126

Distribution Coefficient, logD

-0.126

Water Solubility, LogSw

-1.92

Polar Surface Area

87.944

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

1.36

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S996-0271 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

KRAS-Targeted Library (16000 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S996-0271 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S996-0271?
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What is the minimum amount of S996-0271 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S996-0271
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S996-0271
  • 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 S996-0271 available by request