S591-0504 Screening compound: 1-{3-[benzyl(oxan-4-yl)amino]azetidin-1-yl}propan-1-one

S591-0504 Screening compound: 1-{3-[benzyl(oxan-4-yl)amino]azetidin-1-yl}propan-1-one
S591-0504 Screening compound: 1-{3-[benzyl(oxan-4-yl)amino]azetidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S591-0504
1-{3-[benzyl(oxan-4-yl)amino]azetidin-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

S591-0504

Molecular Formula

C18H26N2O2 (C18 H26 N2 O2)

Compound Name

1-{3-[benzyl(oxan-4-yl)amino]azetidin-1-yl}propan-1-one

IUPAC name

1-{3-[benzyl(oxan-4-yl)amino]azetidin-1-yl}propan-1-one

SMILES

CCC(N(C1)CC1N(Cc1ccccc1)C1CCOCC1)=O

InChI

InChI=1S/C18H26N2O2/c1-2-18(21)19-13-17(14-19)20(16-8-10-22-11-9-16)12-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3

InChI Key

VNKXLZGPRQBOLH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31989883

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.241

Distribution Coefficient, logD

1.478

Water Solubility, LogSw

-2.32

Polar Surface Area

26.367

Acid Dissociation Constant (pKa)

23.52

Base Dissociation Constant (pKb)

8.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.11

S591-0504 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S591-0504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S591-0504?
Check Price and Availability of S591-0504, 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 S591-0504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S591-0504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S591-0504
  • 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 S591-0504 available by request