S544-0805 Screening compound: 3-cyclopentyl-1-{3-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl}propan-1-one

S544-0805 Screening compound: 3-cyclopentyl-1-{3-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl}propan-1-one
S544-0805 Screening compound: 3-cyclopentyl-1-{3-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-0805
3-cyclopentyl-1-{3-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl}propan-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

S544-0805

Molecular Formula

C21H31NO3 (C21 H31 NO3)

Compound Name

3-cyclopentyl-1-{3-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl}propan-1-one

IUPAC name

3-cyclopentyl-1-{3-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl}propan-1-one

SMILES

COc(cccc1)c1OCCC(CC1)CN1C(CCC1CCCC1)=O

InChI

InChI=1S/C21H31NO3/c1-24-19-8-4-5-9-20(19)25-15-13-18-12-14-22(16-18)21(23)11-10-17-6-2-3-7-17/h4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3/t18-/m0/s1

InChI Key

UDUMSZUMRFPTLB-SFHVURJKSA-N

MDL Number (MFCD)

MFCD31978664

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.061

Distribution Coefficient, logD

4.061

Water Solubility, LogSw

-4.20

Polar Surface Area

32.080

Acid Dissociation Constant (pKa)

24.49

Base Dissociation Constant (pKb)

-0.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S544-0805 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S544-0805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-0805?
Check Price and Availability of S544-0805, 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 S544-0805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-0805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-0805
  • 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 S544-0805 available by request