D068-0184 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0184 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0184 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0184
1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(2-propoxyphenyl)-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

D068-0184

Molecular Formula

C23H31N3O3S (C23 H31 N3 O3 S)

Compound Name

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

IUPAC name

1-(22-dimethyloxan-4-yl)-3-methyl-4-(2-propoxyphenyl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CCCOc1c(C(c2c(N3)n(C4CC(C)(C)OCC4)nc2C)SCC3=O)cccc1

InChI

InChI=1S/C23H31N3O3S/c1-5-11-28-18-9-7-6-8-17(18)21-20-15(2)25-26(22(20)24-19(27)14-30-21)16-10-12-29-23(3,4)13-16/h6-9,16,21H,5,10-14H2,1-4H3,(H,24,27)

InChI Key

YBIDGXYEKMQCHB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05680341

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.497

Distribution Coefficient, logD

4.497

Water Solubility, LogSw

-4.27

Polar Surface Area

53.959

Acid Dissociation Constant (pKa)

11.62

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.50

D068-0184 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D068-0184 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0184?
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What is the minimum amount of D068-0184 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0184
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0184
  • 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 D068-0184 available by request