P533-0253 Screening compound: 3-{4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-1-yl}-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione

P533-0253 Screening compound: 3-{4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-1-yl}-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione
P533-0253 Screening compound: 3-{4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-1-yl}-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound P533-0253
3-{4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-1-yl}-4-methyl-5-(4-methylphenyl)-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

P533-0253

Molecular Formula

C22H27N5O3S (C22 H27 N5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCn1nccc1C(N(CCC1)CCN1C(C(C)=C1c2ccc(C)cc2)=NS1(=O)=O)=O

InChI

InChI=1S/C22H27N5O3S/c1-4-27-19(10-11-23-27)22(28)26-13-5-12-25(14-15-26)21-17(3)20(31(29,30)24-21)18-8-6-16(2)7-9-18/h6-11H,4-5,12-15H2,1-3H3

InChI Key

VHBMVJNTVSCXFO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27604198

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

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

2.363

Distribution Coefficient, logD

2.363

Water Solubility, LogSw

-2.56

Polar Surface Area

73.006

Acid Dissociation Constant (pKa)

27.88

Base Dissociation Constant (pKb)

1.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

P533-0253 in Drug Discovery

Included in Screening Libraries

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 P533-0253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P533-0253?
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What is the minimum amount of P533-0253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P533-0253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P533-0253
  • 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 P533-0253 available by request