D068-0117 Screening compound: 1,3-diphenyl-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine

D068-0117 Screening compound: 1,3-diphenyl-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine
D068-0117 Screening compound: 1,3-diphenyl-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0117
1,3-diphenyl-4-(2-propoxyphenyl)-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

D068-0117

Molecular Formula

C27H27N3OS (C27 H27 N3 OS)

Compound Name

1,3-diphenyl-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine

IUPAC name

13-diphenyl-4-(2-propoxyphenyl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepine

SMILES

CCCOc1c(C2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cccc1

InChI

InChI=1S/C27H27N3OS/c1-2-18-31-23-16-10-9-15-22(23)26-24-25(20-11-5-3-6-12-20)29-30(21-13-7-4-8-14-21)27(24)28-17-19-32-26/h3-16,26,28H,2,17-19H2,1H3/t26-/m1/s1

InChI Key

IXYIWARWKFAYTO-AREMUKBSSA-N

MDL Number (MFCD)

MFCD14811715

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.6

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.607

Distribution Coefficient, logD

6.607

Water Solubility, LogSw

-5.99

Polar Surface Area

33.507

Acid Dissociation Constant (pKa)

20.09

Base Dissociation Constant (pKb)

-3.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

D068-0117 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D068-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0117?
Check Price and Availability of D068-0117, 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 D068-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0117
  • 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 D068-0117 available by request