D068-0169 Screening compound: 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0169 Screening compound: 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0169 Screening compound: 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0169
1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

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

D068-0169

Molecular Formula

C21H27N3O4S (C21 H27 N3 O4 S)

Compound Name

1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-(22-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-hydroxy-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CCOc1ccc(C(c2c(N3)n(C4CC(C)(C)OCC4)nc2O)SCC3=O)cc1

InChI

InChI=1S/C21H27N3O4S/c1-4-27-15-7-5-13(6-8-15)18-17-19(22-16(25)12-29-18)24(23-20(17)26)14-9-10-28-21(2,3)11-14/h5-8,14,18H,4,9-12H2,1-3H3,(H,22,25)(H,23,26)

InChI Key

ZVGAGVCLDFPYAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04025209

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.961

Distribution Coefficient, logD

2.319

Water Solubility, LogSw

-3.21

Polar Surface Area

69.961

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.40

D068-0169 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Nucleoside Mimetics Library (2197 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D068-0169 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0169?
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What is the minimum amount of D068-0169 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0169
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0169
  • 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 D068-0169 available by request