D092-0087 Screening compound: N~1~-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]anilino}acetamide

D092-0087 Screening compound: N~1~-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]anilino}acetamide
D092-0087 Screening compound: N~1~-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]anilino}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D092-0087
N~1~-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]anilino}acetamide

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

D092-0087

Molecular Formula

C28H31N5O5S (C28 H31 N5 O5 S)

Compound Name

N~1~-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]anilino}acetamide

IUPAC name

N-cyclohexyl-2-(13-dimethyl-1H-pyrazol-4-yl)-2-[N-phenyl-2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamido]acetamide

SMILES

Cc1nn(C)cc1C(C(NC1CCCCC1)=O)N(C(CN(C(c1c2cccc1)=O)S2(=O)=O)=O)c1ccccc1

InChI

InChI=1S/C28H31N5O5S/c1-19-23(17-31(2)30-19)26(27(35)29-20-11-5-3-6-12-20)33(21-13-7-4-8-14-21)25(34)18-32-28(36)22-15-9-10-16-24(22)39(32,37)38/h4,7-10,13-17,20,26H,3,5-6,11-12,18H2,1-2H3,(H,29,35)/t26-/m1/s1

InChI Key

MDEMMYCIEKPEPM-AREMUKBSSA-N

MDL Number (MFCD)

MFCD03123171

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.65

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.033

Distribution Coefficient, logD

2.033

Water Solubility, LogSw

-2.77

Polar Surface Area

98.672

Acid Dissociation Constant (pKa)

14.66

Base Dissociation Constant (pKb)

3.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.70

D092-0087 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • Others
  • GPCR
  • Ion Channels
Mechanism of action:
  • Epigenetic
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D092-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D092-0087?
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What is the minimum amount of D092-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D092-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D092-0087
  • 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 D092-0087 available by request