S988-1299 Screening compound: (3aR,6aR)-N-(2,5-difluorophenyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

S988-1299 Screening compound: (3aR,6aR)-N-(2,5-difluorophenyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide
S988-1299 Screening compound: (3aR,6aR)-N-(2,5-difluorophenyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S988-1299
(3aR,6aR)-N-(2,5-difluorophenyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

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

S988-1299

Molecular Formula

C21H25F2N5O3 (C21 H25 F2 N5 O3)

Compound Name

(3aR,6aR)-N-(2,5-difluorophenyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

IUPAC name

(3aR6aR)-N-(25-difluorophenyl)-3a-(3-methyl-124-oxadiazol-5-yl)-5-(oxan-4-yl)-octahydropyrrolo[34-c]pyrrole-2-carboxamide

SMILES

Cc1noc([C@@](CN(C2)C3CCOCC3)(C3)[C@@H]2CN3C(Nc(cc(cc2)F)c2F)=O)n1

InChI

InChI=1S/C21H25F2N5O3/c1-13-24-19(31-26-13)21-11-27(16-4-6-30-7-5-16)9-14(21)10-28(12-21)20(29)25-18-8-15(22)2-3-17(18)23/h2-3,8,14,16H,4-7,9-12H2,1H3,(H,25,29)/t14-,21+/m1/s1

InChI Key

XZEQLGBXHDQJMT-SZNDQCEHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.459

Distribution Coefficient, logD

-2.978

Water Solubility, LogSw

-2.90

Polar Surface Area

67.688

Acid Dissociation Constant (pKa)

10.17

Base Dissociation Constant (pKb)

13.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

S988-1299 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S988-1299 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S988-1299?
Check Price and Availability of S988-1299, 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 S988-1299 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S988-1299
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S988-1299
  • 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 S988-1299 available by request