D068-0163 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0163 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0163 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0163
1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-methylphenyl)-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

D068-0163

Molecular Formula

C20H25N3O3S (C20 H25 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)OCCC1n(c(N1)c2C(c3ccc(C)cc3)SCC1=O)nc2O

InChI

InChI=1S/C20H25N3O3S/c1-12-4-6-13(7-5-12)17-16-18(21-15(24)11-27-17)23(22-19(16)25)14-8-9-26-20(2,3)10-14/h4-7,14,17H,8-11H2,1-3H3,(H,21,24)(H,22,25)

InChI Key

IXSTZASRIKIXAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05686203

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.016

Distribution Coefficient, logD

2.373

Water Solubility, LogSw

-3.16

Polar Surface Area

62.838

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

D068-0163 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Dark Chemical Matter Library (18430 compounds)

Nucleoside Mimetics Library (2197 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 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
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Others
  • Kinases
Structure:
  • Pool
  • Mimetics
  • Mimetics
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with D068-0163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0163?
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What is the minimum amount of D068-0163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0163
  • 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 D068-0163 available by request