G025-0085 Screening compound: 2-{4-[(4-benzylpiperidino)carbonyl]phenyl}tetrahydro-1H-1lambda~6~-isothiazole-1,1-dione

G025-0085 Screening compound: 2-{4-[(4-benzylpiperidino)carbonyl]phenyl}tetrahydro-1H-1lambda~6~-isothiazole-1,1-dione
G025-0085 Screening compound: 2-{4-[(4-benzylpiperidino)carbonyl]phenyl}tetrahydro-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound G025-0085
2-{4-[(4-benzylpiperidino)carbonyl]phenyl}tetrahydro-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

G025-0085

Molecular Formula

C22H26N2O3S (C22 H26 N2 O3 S)

Compound Name

2-{4-[(4-benzylpiperidino)carbonyl]phenyl}tetrahydro-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

2-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-1lambda62-thiazolidine-11-dione

SMILES

O=C(c(cc1)ccc1N(CCC1)S1(=O)=O)N1CCC(Cc2ccccc2)CC1

InChI

InChI=1S/C22H26N2O3S/c25-22(20-7-9-21(10-8-20)24-13-4-16-28(24,26)27)23-14-11-19(12-15-23)17-18-5-2-1-3-6-18/h1-3,5-10,19H,4,11-17H2

InChI Key

MWOSIEHDOLOCTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14978066

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.045

Distribution Coefficient, logD

3.045

Water Solubility, LogSw

-3.44

Polar Surface Area

48.651

Acid Dissociation Constant (pKa)

21.19

Base Dissociation Constant (pKb)

-1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

G025-0085 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with G025-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G025-0085?
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What is the minimum amount of G025-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G025-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G025-0085
  • 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 G025-0085 available by request