P533-0109 Screening compound: 3-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]-4-methyl-5-phenyl-1H-1lambda~6~-isothiazole-1,1-dione

P533-0109 Screening compound: 3-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]-4-methyl-5-phenyl-1H-1lambda~6~-isothiazole-1,1-dione
P533-0109 Screening compound: 3-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]-4-methyl-5-phenyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound P533-0109
3-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]-4-methyl-5-phenyl-1H-1lambda~6~-isothiazole-1,1-dione

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

P533-0109

Molecular Formula

C22H21F2N3O3S (C22 H21 F2 N3 O3 S)

Compound Name

3-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]-4-methyl-5-phenyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-[4-(35-difluorobenzoyl)-14-diazepan-1-yl]-4-methyl-5-phenyl-1lambda62-thiazole-11-dione

SMILES

CC(C(N(CCC1)CCN1C(c1cc(F)cc(F)c1)=O)=N1)=C(c2ccccc2)S1(=O)=O

InChI

InChI=1S/C22H21F2N3O3S/c1-15-20(16-6-3-2-4-7-16)31(29,30)25-21(15)26-8-5-9-27(11-10-26)22(28)17-12-18(23)14-19(24)13-17/h2-4,6-7,12-14H,5,8-11H2,1H3

InChI Key

MLHLIEUKXQNIBI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27604077

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.366

Distribution Coefficient, logD

3.366

Water Solubility, LogSw

-3.65

Polar Surface Area

59.917

Acid Dissociation Constant (pKa)

27.80

Base Dissociation Constant (pKb)

-3.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

P533-0109 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with P533-0109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P533-0109?
Check Price and Availability of P533-0109, 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 P533-0109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P533-0109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P533-0109
  • 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 P533-0109 available by request