D361-2598 Screening compound: 3-methyl-4-[2-(trifluoromethyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D361-2598 Screening compound: 3-methyl-4-[2-(trifluoromethyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D361-2598 Screening compound: 3-methyl-4-[2-(trifluoromethyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D361-2598
3-methyl-4-[2-(trifluoromethyl)phenyl]-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

D361-2598

Molecular Formula

C14H12F3N3OS (C14 H12 F3 N3 OS)

Compound Name

3-methyl-4-[2-(trifluoromethyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

3-methyl-4-[2-(trifluoromethyl)phenyl]-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

Cc1n[nH]c(N2)c1C(c1c(C(F)(F)F)cccc1)SCC2=O

InChI

InChI=1S/C14H12F3N3OS/c1-7-11-12(22-6-10(21)18-13(11)20-19-7)8-4-2-3-5-9(8)14(15,16)17/h2-5,12H,6H2,1H3,(H2,18,19,20,21)/t12-/m1/s1

InChI Key

DOVHYFNZOOLXNS-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD14825052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.33

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.813

Distribution Coefficient, logD

2.812

Water Solubility, LogSw

-3.56

Polar Surface Area

49.033

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

D361-2598 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

BRD4 Targeted Library (4534 compounds)

Chelators targeting matrix metalloproteinases library (8930 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Kinases
  • Others
  • Proteases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D361-2598 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D361-2598?
Check Price and Availability of D361-2598, 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 D361-2598 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D361-2598
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D361-2598
  • 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 D361-2598 available by request