S828-3971 Screening compound: (5-{(2S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether

S828-3971 Screening compound: (5-{(2S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether
S828-3971 Screening compound: (5-{(2S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound S828-3971
(5-{(2S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether

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

S828-3971

Molecular Formula

C16H23F2N5O2 (C16 H23 F2 N5 O2)

Compound Name

(5-{(2S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4-difluorotetrahydro-1H-pyrrol-2-yl}-1,3,4-oxadiazol-2-yl)methyl methyl ether

IUPAC name

n/a

SMILES

CCn1nc(C)c(CN(CC(C2)(F)F)[C@@H]2c2nnc(COC)o2)c1C

InChI

InChI=1S/C16H23F2N5O2/c1-5-23-11(3)12(10(2)21-23)7-22-9-16(17,18)6-13(22)15-20-19-14(25-15)8-24-4/h13H,5-9H2,1-4H3/t13-/m1/s1

InChI Key

VETUSIAIGOIBTE-CYBMUJFWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.988

Distribution Coefficient, logD

0.448

Water Solubility, LogSw

-0.75

Polar Surface Area

57.013

Acid Dissociation Constant (pKa)

23.97

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

68.80

S828-3971 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S828-3971 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S828-3971?
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What is the minimum amount of S828-3971 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S828-3971
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S828-3971
  • 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 S828-3971 available by request