D068-0122 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-1,3-diphenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine

D068-0122 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-1,3-diphenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine
D068-0122 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-1,3-diphenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0122
4-(2H-1,3-benzodioxol-5-yl)-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

D068-0122

Molecular Formula

C25H21N3O2S (C25 H21 N3 O2 S)

Compound Name

4-(2H-1,3-benzodioxol-5-yl)-1,3-diphenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepine

IUPAC name

4-(2H-13-benzodioxol-5-yl)-13-diphenyl-1H4H6H7H8H-pyrazolo[34-e][14]thiazepine

SMILES

C1Oc(cc(C2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc2)c2O1

InChI

InChI=1S/C25H21N3O2S/c1-3-7-17(8-4-1)23-22-24(18-11-12-20-21(15-18)30-16-29-20)31-14-13-26-25(22)28(27-23)19-9-5-2-6-10-19/h1-12,15,24,26H,13-14,16H2/t24-/m1/s1

InChI Key

MZJZYXMBSAMFKU-XMMPIXPASA-N

MDL Number (MFCD)

MFCD14811718

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.391

Distribution Coefficient, logD

5.391

Water Solubility, LogSw

-5.90

Polar Surface Area

43.118

Acid Dissociation Constant (pKa)

20.09

Base Dissociation Constant (pKb)

-3.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

D068-0122 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 D068-0122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0122?
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What is the minimum amount of D068-0122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0122
  • 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 D068-0122 available by request