S428-1229 Screening compound: 4-(1H-1,3-benzodiazol-2-yl)-1-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one

S428-1229 Screening compound: 4-(1H-1,3-benzodiazol-2-yl)-1-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one
S428-1229 Screening compound: 4-(1H-1,3-benzodiazol-2-yl)-1-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S428-1229
4-(1H-1,3-benzodiazol-2-yl)-1-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one

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

S428-1229

Molecular Formula

C22H27N5O3 (C22 H27 N5 O3)

Compound Name

4-(1H-1,3-benzodiazol-2-yl)-1-{3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one

IUPAC name

4-(1H-13-benzodiazol-2-yl)-1-{3-[3-(oxan-4-yl)-124-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one

SMILES

O=C(CCCc1nc(cccc2)c2[nH]1)N(CC1)CC1c1nc(C2CCOCC2)no1

InChI

InChI=1S/C22H27N5O3/c28-20(7-3-6-19-23-17-4-1-2-5-18(17)24-19)27-11-8-16(14-27)22-25-21(26-30-22)15-9-12-29-13-10-15/h1-2,4-5,15-16H,3,6-14H2,(H,23,24)/t16-/m1/s1

InChI Key

UTAVSWNFPBCZBR-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD29017720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.098

Distribution Coefficient, logD

3.084

Water Solubility, LogSw

-3.18

Polar Surface Area

76.447

Acid Dissociation Constant (pKa)

13.54

Base Dissociation Constant (pKb)

5.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.50

S428-1229 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS Targets (44014 compounds)

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S428-1229 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S428-1229?
Check Price and Availability of S428-1229, 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 S428-1229 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S428-1229
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S428-1229
  • 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 S428-1229 available by request