5545-0089 Screening compound: 1-(butan-2-yl)-4-(2,4-dichlorophenyl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

5545-0089 Screening compound: 1-(butan-2-yl)-4-(2,4-dichlorophenyl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
5545-0089 Screening compound: 1-(butan-2-yl)-4-(2,4-dichlorophenyl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5545-0089
1-(butan-2-yl)-4-(2,4-dichlorophenyl)-3-hydroxy-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

5545-0089

Molecular Formula

C16H17Cl2N3O2S (C16 H17 Cl2 N3 O2 S)

Compound Name

1-(butan-2-yl)-4-(2,4-dichlorophenyl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-(butan-2-yl)-4-(24-dichlorophenyl)-3-hydroxy-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CCC(C)n(c(N1)c2C(c(ccc(Cl)c3)c3Cl)SCC1=O)nc2O

InChI

InChI=1S/C16H17Cl2N3O2S/c1-3-8(2)21-15-13(16(23)20-21)14(24-7-12(22)19-15)10-5-4-9(17)6-11(10)18/h4-6,8,14H,3,7H2,1-2H3,(H,19,22)(H,20,23)

InChI Key

BUWZYNWNUYYWDY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03664163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.3

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.149

Distribution Coefficient, logD

3.506

Water Solubility, LogSw

-4.15

Polar Surface Area

55.994

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

5545-0089 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5545-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5545-0089?
Check Price and Availability of 5545-0089, 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 5545-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5545-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5545-0089
  • 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 5545-0089 available by request