S296-5094 Screening compound: (3aR,6aS)-2-[2-(1-isopropyl-4-piperidyl)ethyl]-5-(methylsulfonyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

S296-5094 Screening compound: (3aR,6aS)-2-[2-(1-isopropyl-4-piperidyl)ethyl]-5-(methylsulfonyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
S296-5094 Screening compound: (3aR,6aS)-2-[2-(1-isopropyl-4-piperidyl)ethyl]-5-(methylsulfonyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S296-5094
(3aR,6aS)-2-[2-(1-isopropyl-4-piperidyl)ethyl]-5-(methylsulfonyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

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

S296-5094

Molecular Formula

C17H29N3O4S (C17 H29 N3 O4 S)

Compound Name

(3aR,6aS)-2-[2-(1-isopropyl-4-piperidyl)ethyl]-5-(methylsulfonyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

IUPAC name

(3aR6aS)-5-methanesulfonyl-2-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}-octahydropyrrolo[34-c]pyrrole-13-dione

SMILES

CC(C)N1CCC(CCN(C([C@H](C2)[C@@H]3CN2S(C)(=O)=O)=O)C3=O)CC1

InChI

InChI=1S/C17H29N3O4S/c1-12(2)18-7-4-13(5-8-18)6-9-20-16(21)14-10-19(25(3,23)24)11-15(14)17(20)22/h12-15H,4-11H2,1-3H3/t14-,15+

InChI Key

VZVQTCNBRAQURN-GASCZTMLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.432

Distribution Coefficient, logD

-1.988

Water Solubility, LogSw

-1.76

Polar Surface Area

65.234

Acid Dissociation Constant (pKa)

19.52

Base Dissociation Constant (pKb)

9.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

88.24

S296-5094 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Anti-HIV1 Library (19540 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

MEF2-HDAC (class II) Modulators Library (5147 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic

References: we are preparing a list of scientific research reports with S296-5094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S296-5094?
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What is the minimum amount of S296-5094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S296-5094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S296-5094
  • 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 S296-5094 available by request