D068-0119 Screening compound: 4-(4-butoxyphenyl)-1,3-diphenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine

D068-0119 Screening compound: 4-(4-butoxyphenyl)-1,3-diphenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine
D068-0119 Screening compound: 4-(4-butoxyphenyl)-1,3-diphenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0119
4-(4-butoxyphenyl)-1,3-diphenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine

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

D068-0119

Molecular Formula

C28H29N3OS (C28 H29 N3 OS)

Compound Name

4-(4-butoxyphenyl)-1,3-diphenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine

IUPAC name

4-(4-butoxyphenyl)-13-diphenyl-1H4H6H7H8H-pyrazolo[34-e][14]thiazepine

SMILES

CCCCOc1ccc(C2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1

InChI

InChI=1S/C28H29N3OS/c1-2-3-19-32-24-16-14-22(15-17-24)27-25-26(21-10-6-4-7-11-21)30-31(23-12-8-5-9-13-23)28(25)29-18-20-33-27/h4-17,27,29H,2-3,18-20H2,1H3/t27-/m1/s1

InChI Key

PGYVNGOWPUZSAX-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD14811717

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.62

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.875

Distribution Coefficient, logD

6.875

Water Solubility, LogSw

-5.87

Polar Surface Area

33.420

Acid Dissociation Constant (pKa)

20.09

Base Dissociation Constant (pKb)

-3.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

D068-0119 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D068-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0119?
Check Price and Availability of D068-0119, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D068-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0119
  • 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 D068-0119 available by request