D092-0098 Screening compound: 2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(4-pyridyl)-N~1~-(tetrahydro-2-furanylmethyl)acetamide

D092-0098 Screening compound: 2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(4-pyridyl)-N~1~-(tetrahydro-2-furanylmethyl)acetamide
D092-0098 Screening compound: 2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(4-pyridyl)-N~1~-(tetrahydro-2-furanylmethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D092-0098
2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(4-pyridyl)-N~1~-(tetrahydro-2-furanylmethyl)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

D092-0098

Molecular Formula

C29H30N4O7S (C29 H30 N4 O7 S)

Compound Name

2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(4-pyridyl)-N~1~-(tetrahydro-2-furanylmethyl)acetamide

IUPAC name

2-{N-[(3-methoxyphenyl)methyl]-2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamido}-N-[(oxolan-2-yl)methyl]-2-(pyridin-4-yl)acetamide

SMILES

COc1cccc(CN(C(C(NCC2OCCC2)=O)c2ccncc2)C(CN(C(c2c3cccc2)=O)S3(=O)=O)=O)c1

InChI

InChI=1S/C29H30N4O7S/c1-39-22-7-4-6-20(16-22)18-32(26(34)19-33-29(36)24-9-2-3-10-25(24)41(33,37)38)27(21-11-13-30-14-12-21)28(35)31-17-23-8-5-15-40-23/h2-4,6-7,9-14,16,23,27H,5,8,15,17-19H2,1H3,(H,31,35)

InChI Key

IFZCJXZATINISS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03114703

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

578.65

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.008

Distribution Coefficient, logD

0.996

Water Solubility, LogSw

-2.31

Polar Surface Area

109.891

Acid Dissociation Constant (pKa)

13.43

Base Dissociation Constant (pKb)

5.85

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.00

D092-0098 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

CORONAVIRUS Library (20774 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D092-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D092-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D092-0098
  • 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 D092-0098 available by request