D068-0187 Screening compound: 4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0187 Screening compound: 4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0187 Screening compound: 4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0187
4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-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

D068-0187

Molecular Formula

C24H33N3O3S (C24 H33 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCOc1ccc(C(c2c(N3)n(C4CC(C)(C)OCC4)nc2C)SCC3=O)cc1

InChI

InChI=1S/C24H33N3O3S/c1-5-6-12-29-19-9-7-17(8-10-19)22-21-16(2)26-27(23(21)25-20(28)15-31-22)18-11-13-30-24(3,4)14-18/h7-10,18,22H,5-6,11-15H2,1-4H3,(H,25,28)

InChI Key

CELZCUZCXWCFLQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04018608

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.765

Distribution Coefficient, logD

4.765

Water Solubility, LogSw

-4.42

Polar Surface Area

53.872

Acid Dissociation Constant (pKa)

11.62

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.30

D068-0187 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D068-0187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0187?
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What is the minimum amount of D068-0187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0187
  • 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 D068-0187 available by request