S988-0112 Screening compound: [(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-fluoro-4-pyridyl)methanone

S988-0112 Screening compound: [(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-fluoro-4-pyridyl)methanone
S988-0112 Screening compound: [(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-fluoro-4-pyridyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S988-0112
[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-fluoro-4-pyridyl)methanone

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

S988-0112

Molecular Formula

C20H24FN5O3 (C20 H24 FN5 O3)

Compound Name

[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-fluoro-4-pyridyl)methanone

IUPAC name

4-[(3aR6aR)-3a-(3-methyl-124-oxadiazol-5-yl)-5-(oxan-4-yl)-octahydropyrrolo[34-c]pyrrole-2-carbonyl]-3-fluoropyridine

SMILES

Cc1noc([C@@](CN(C2)C3CCOCC3)(C3)[C@@H]2CN3C(c(ccnc2)c2F)=O)n1

InChI

InChI=1S/C20H24FN5O3/c1-13-23-19(29-24-13)20-11-25(15-3-6-28-7-4-15)9-14(20)10-26(12-20)18(27)16-2-5-22-8-17(16)21/h2,5,8,14-15H,3-4,6-7,9-12H2,1H3/t14-,20+/m1/s1

InChI Key

GNHDBYYNOPTJQN-VLIAUNLRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.768

Distribution Coefficient, logD

-4.930

Water Solubility, LogSw

-1.52

Polar Surface Area

69.083

Acid Dissociation Constant (pKa)

25.79

Base Dissociation Constant (pKb)

13.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S988-0112 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S988-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S988-0112?
Check Price and Availability of S988-0112, 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 S988-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S988-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S988-0112
  • 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 S988-0112 available by request