D092-0095 Screening compound: 2-{4-acetyl[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]anilino}-N~1~-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

D092-0095 Screening compound: 2-{4-acetyl[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]anilino}-N~1~-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
D092-0095 Screening compound: 2-{4-acetyl[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]anilino}-N~1~-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D092-0095
2-{4-acetyl[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]anilino}-N~1~-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)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

D092-0095

Molecular Formula

C30H33N5O6S (C30 H33 N5 O6 S)

Compound Name

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

IUPAC name

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

SMILES

CC(c(cc1)ccc1N(C(C(NC1CCCCC1)=O)c1cn(C)nc1C)C(CN(C(c1c2cccc1)=O)S2(=O)=O)=O)=O

InChI

InChI=1S/C30H33N5O6S/c1-19-25(17-33(3)32-19)28(29(38)31-22-9-5-4-6-10-22)35(23-15-13-21(14-16-23)20(2)36)27(37)18-34-30(39)24-11-7-8-12-26(24)42(34,40)41/h7-8,11-17,22,28H,4-6,9-10,18H2,1-3H3,(H,31,38)/t28-/m1/s1

InChI Key

WRGKSHIIQKCRSH-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD03123173

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

591.69

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.697

Distribution Coefficient, logD

1.697

Water Solubility, LogSw

-2.64

Polar Surface Area

112.499

Acid Dissociation Constant (pKa)

14.66

Base Dissociation Constant (pKb)

3.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.70

D092-0095 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

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

CORONAVIRUS Library (20774 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Others
Mechanism of action:
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D092-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D092-0095?
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What is the minimum amount of D092-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D092-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D092-0095
  • 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 D092-0095 available by request