S591-0944 Screening compound: 1-[(2,5-difluorophenyl)methyl]-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

S591-0944 Screening compound: 1-[(2,5-difluorophenyl)methyl]-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine
S591-0944 Screening compound: 1-[(2,5-difluorophenyl)methyl]-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S591-0944
1-[(2,5-difluorophenyl)methyl]-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

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

S591-0944

Molecular Formula

C19H28F2N2O (C19 H28 F2 N2 O)

Compound Name

1-[(2,5-difluorophenyl)methyl]-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

IUPAC name

1-[(25-difluorophenyl)methyl]-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

SMILES

CC(C)CN(C1CN(Cc(cc(cc2)F)c2F)C1)C1CCOCC1

InChI

InChI=1S/C19H28F2N2O/c1-14(2)10-23(17-5-7-24-8-6-17)18-12-22(13-18)11-15-9-16(20)3-4-19(15)21/h3-4,9,14,17-18H,5-8,10-13H2,1-2H3

InChI Key

XDDOGFCZAZSZNT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31992539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.44

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.748

Distribution Coefficient, logD

0.394

Water Solubility, LogSw

-3.88

Polar Surface Area

13.978

Acid Dissociation Constant (pKa)

26.24

Base Dissociation Constant (pKb)

10.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

68.42

S591-0944 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 S591-0944 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S591-0944?
Check Price and Availability of S591-0944, 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 S591-0944 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S591-0944
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S591-0944
  • 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 S591-0944 available by request