S544-1002 Screening compound: 4-(1H-1,3-benzodiazol-2-yl)-1-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butan-1-one

S544-1002 Screening compound: 4-(1H-1,3-benzodiazol-2-yl)-1-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butan-1-one
S544-1002 Screening compound: 4-(1H-1,3-benzodiazol-2-yl)-1-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-1002
4-(1H-1,3-benzodiazol-2-yl)-1-[3-(2-phenoxyethyl)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

S544-1002

Molecular Formula

C23H27N3O2 (C23 H27 N3 O2)

Compound Name

4-(1H-1,3-benzodiazol-2-yl)-1-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butan-1-one

IUPAC name

4-(1H-13-benzodiazol-2-yl)-1-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butan-1-one

SMILES

O=C(CCCc1nc(cccc2)c2[nH]1)N1CC(CCOc2ccccc2)CC1

InChI

InChI=1S/C23H27N3O2/c27-23(12-6-11-22-24-20-9-4-5-10-21(20)25-22)26-15-13-18(17-26)14-16-28-19-7-2-1-3-8-19/h1-5,7-10,18H,6,11-17H2,(H,24,25)/t18-/m0/s1

InChI Key

DLFKWPJHFNMGDI-SFHVURJKSA-N

MDL Number (MFCD)

MFCD31961340

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.174

Distribution Coefficient, logD

4.159

Water Solubility, LogSw

-4.29

Polar Surface Area

44.087

Acid Dissociation Constant (pKa)

13.54

Base Dissociation Constant (pKb)

5.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.13

S544-1002 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS Targets (44014 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)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S544-1002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-1002?
Check Price and Availability of S544-1002, 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 S544-1002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-1002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-1002
  • 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 S544-1002 available by request