S988-0161 Screening compound: 1-[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(2-methylphenyl)-1-ethanone

S988-0161 Screening compound: 1-[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(2-methylphenyl)-1-ethanone
S988-0161 Screening compound: 1-[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(2-methylphenyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S988-0161
1-[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(2-methylphenyl)-1-ethanone

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

S988-0161

Molecular Formula

C23H30N4O3 (C23 H30 N4 O3)

Compound Name

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

IUPAC name

1-[(3aR6aR)-3a-(3-methyl-124-oxadiazol-5-yl)-5-(oxan-4-yl)-octahydropyrrolo[34-c]pyrrol-2-yl]-2-(2-methylphenyl)ethan-1-one

SMILES

Cc1noc([C@@](CN(C2)C3CCOCC3)(C3)[C@@H]2CN3C(Cc2c(C)cccc2)=O)n1

InChI

InChI=1S/C23H30N4O3/c1-16-5-3-4-6-18(16)11-21(28)27-13-19-12-26(20-7-9-29-10-8-20)14-23(19,15-27)22-24-17(2)25-30-22/h3-6,19-20H,7-15H2,1-2H3/t19-,23+/m1/s1

InChI Key

MKXBHKDCNJKJDB-XXBNENTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.566

Distribution Coefficient, logD

-3.248

Water Solubility, LogSw

-2.43

Polar Surface Area

59.038

Acid Dissociation Constant (pKa)

17.58

Base Dissociation Constant (pKb)

13.21

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.87

S988-0161 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S988-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S988-0161?
Check Price and Availability of S988-0161, 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 S988-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S988-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S988-0161
  • 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 S988-0161 available by request