S544-0454 Screening compound: 1-{3-[2-(4-fluorophenoxy)ethyl]-1-pyrrolidinyl}-5-(3-methyl-1H-indazol-1-yl)-1,5-pentanedione

S544-0454 Screening compound: 1-{3-[2-(4-fluorophenoxy)ethyl]-1-pyrrolidinyl}-5-(3-methyl-1H-indazol-1-yl)-1,5-pentanedione
S544-0454 Screening compound: 1-{3-[2-(4-fluorophenoxy)ethyl]-1-pyrrolidinyl}-5-(3-methyl-1H-indazol-1-yl)-1,5-pentanedione alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-0454
1-{3-[2-(4-fluorophenoxy)ethyl]-1-pyrrolidinyl}-5-(3-methyl-1H-indazol-1-yl)-1,5-pentanedione

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

S544-0454

Molecular Formula

C25H28FN3O3 (C25 H28 FN3 O3)

Compound Name

1-{3-[2-(4-fluorophenoxy)ethyl]-1-pyrrolidinyl}-5-(3-methyl-1H-indazol-1-yl)-1,5-pentanedione

IUPAC name

n/a

SMILES

Cc1nn(C(CCCC(N2CC(CCOc(cc3)ccc3F)CC2)=O)=O)c2c1cccc2

InChI

InChI=1S/C25H28FN3O3/c1-18-22-5-2-3-6-23(22)29(27-18)25(31)8-4-7-24(30)28-15-13-19(17-28)14-16-32-21-11-9-20(26)10-12-21/h2-3,5-6,9-12,19H,4,7-8,13-17H2,1H3/t19-/m1/s1

InChI Key

WBMKRYFWXDZYBH-LJQANCHMSA-N

MDL Number (MFCD)

MFCD28994004

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.495

Distribution Coefficient, logD

3.495

Water Solubility, LogSw

-3.70

Polar Surface Area

50.666

Acid Dissociation Constant (pKa)

14.07

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

S544-0454 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S544-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-0454?
Check Price and Availability of S544-0454, 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 S544-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-0454
  • 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 S544-0454 available by request