5198-7998 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-3-phenoxy-1-[3-(trifluoromethyl)phenyl]azetidin-2-one

5198-7998 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-3-phenoxy-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
5198-7998 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-3-phenoxy-1-[3-(trifluoromethyl)phenyl]azetidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5198-7998
4-(2H-1,3-benzodioxol-5-yl)-3-phenoxy-1-[3-(trifluoromethyl)phenyl]azetidin-2-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

5198-7998

Molecular Formula

C23H16F3NO4 (C23 H16 F3 NO4)

Compound Name

4-(2H-1,3-benzodioxol-5-yl)-3-phenoxy-1-[3-(trifluoromethyl)phenyl]azetidin-2-one

IUPAC name

4-(2H-13-benzodioxol-5-yl)-3-phenoxy-1-[3-(trifluoromethyl)phenyl]azetidin-2-one

SMILES

O=C(C(C1c(cc2)cc3c2OCO3)Oc2ccccc2)N1c1cccc(C(F)(F)F)c1

InChI

InChI=1S/C23H16F3NO4/c24-23(25,26)15-5-4-6-16(12-15)27-20(14-9-10-18-19(11-14)30-13-29-18)21(22(27)28)31-17-7-2-1-3-8-17/h1-12,20-21H,13H2

InChI Key

UVTHWVMWBLCZPQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408364

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.951

Distribution Coefficient, logD

4.951

Water Solubility, LogSw

-4.99

Polar Surface Area

38.905

Acid Dissociation Constant (pKa)

19.75

Base Dissociation Constant (pKb)

-1.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

17.40

5198-7998 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
Targets:
  • Others
Mechanism of action:
  • Epigenetic
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5198-7998 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5198-7998?
Check Price and Availability of 5198-7998, 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 5198-7998 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5198-7998
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5198-7998
  • 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 5198-7998 available by request