P533-0296 Screening compound: 5-(3,4-dimethylphenyl)-4-methyl-3-[4-(3-thienylcarbonyl)-1,4-diazepan-1-yl]-1H-1lambda~6~-isothiazole-1,1-dione

P533-0296 Screening compound: 5-(3,4-dimethylphenyl)-4-methyl-3-[4-(3-thienylcarbonyl)-1,4-diazepan-1-yl]-1H-1lambda~6~-isothiazole-1,1-dione
P533-0296 Screening compound: 5-(3,4-dimethylphenyl)-4-methyl-3-[4-(3-thienylcarbonyl)-1,4-diazepan-1-yl]-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound P533-0296
5-(3,4-dimethylphenyl)-4-methyl-3-[4-(3-thienylcarbonyl)-1,4-diazepan-1-yl]-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

P533-0296

Molecular Formula

C22H25N3O3S2 (C22 H25 N3 O3 S2)

Compound Name

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

IUPAC name

5-(34-dimethylphenyl)-4-methyl-3-[4-(thiophene-3-carbonyl)-14-diazepan-1-yl]-1lambda62-thiazole-11-dione

SMILES

CC(C(N(CCC1)CCN1C(c1cscc1)=O)=N1)=C(c2cc(C)c(C)cc2)S1(=O)=O

InChI

InChI=1S/C22H25N3O3S2/c1-15-5-6-18(13-16(15)2)20-17(3)21(23-30(20,27)28)24-8-4-9-25(11-10-24)22(26)19-7-12-29-14-19/h5-7,12-14H,4,8-11H2,1-3H3

InChI Key

HHQVDWJPGOUWND-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27604219

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.59

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

3.736

Distribution Coefficient, logD

3.736

Water Solubility, LogSw

-3.85

Polar Surface Area

60.936

Acid Dissociation Constant (pKa)

27.80

Base Dissociation Constant (pKb)

-3.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

P533-0296 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 P533-0296 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P533-0296?
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What is the minimum amount of P533-0296 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P533-0296
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P533-0296
  • 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 P533-0296 available by request