P533-0200 Screening compound: 3-{4-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-1,4-diazepan-1-yl}-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

P533-0200 Screening compound: 3-{4-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-1,4-diazepan-1-yl}-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
P533-0200 Screening compound: 3-{4-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-1,4-diazepan-1-yl}-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound P533-0200
3-{4-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-1,4-diazepan-1-yl}-5-(4-fluorophenyl)-4-methyl-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

P533-0200

Molecular Formula

C21H24FN5O3S (C21 H24 FN5 O3 S)

Compound Name

3-{4-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-1,4-diazepan-1-yl}-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-[4-(1-ethyl-1H-pyrazole-3-carbonyl)-14-diazepan-1-yl]-5-(4-fluorophenyl)-4-methyl-1lambda62-thiazole-11-dione

SMILES

CCn(cc1)nc1C(N(CCC1)CCN1C(C(C)=C1c(cc2)ccc2F)=NS1(=O)=O)=O

InChI

InChI=1S/C21H24FN5O3S/c1-3-27-12-9-18(23-27)21(28)26-11-4-10-25(13-14-26)20-15(2)19(31(29,30)24-20)16-5-7-17(22)8-6-16/h5-9,12H,3-4,10-11,13-14H2,1-2H3

InChI Key

WVFWINJWBYAUNR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27604154

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.964

Distribution Coefficient, logD

1.964

Water Solubility, LogSw

-2.40

Polar Surface Area

74.302

Acid Dissociation Constant (pKa)

27.88

Base Dissociation Constant (pKb)

-1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

P533-0200 in Drug Discovery

Included in Screening Libraries

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

Hsp90-Targeted Library (11355 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with P533-0200 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P533-0200?
Check Price and Availability of P533-0200, 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 P533-0200 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P533-0200
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P533-0200
  • 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 P533-0200 available by request