S296-2079 Screening compound: 5-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

S296-2079 Screening compound: 5-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
S296-2079 Screening compound: 5-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S296-2079
5-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-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

S296-2079

Molecular Formula

C17H17BrN4O2 (C17 H17 BrN4 O2)

Compound Name

5-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

IUPAC name

(3aR6aS)-5-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-octahydropyrrolo[34-c]pyrrole-13-dione

SMILES

CN(C([C@H]1[C@@H]2CN(Cc3c[nH]nc3-c3cccc(Br)c3)C1)=O)C2=O

InChI

InChI=1S/C17H17BrN4O2/c1-21-16(23)13-8-22(9-14(13)17(21)24)7-11-6-19-20-15(11)10-3-2-4-12(18)5-10/h2-6,13-14H,7-9H2,1H3,(H,19,20)/t13-,14+

InChI Key

HLQOHCRVASIMFQ-OKILXGFUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.25

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.423

Distribution Coefficient, logD

-1.213

Water Solubility, LogSw

-2.38

Polar Surface Area

57.684

Acid Dissociation Constant (pKa)

10.73

Base Dissociation Constant (pKb)

10.03

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.30

S296-2079 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

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

New Agro Library (44492 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S296-2079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S296-2079?
Check Price and Availability of S296-2079, 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 S296-2079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S296-2079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S296-2079
  • 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 S296-2079 available by request