D361-2682 Screening compound: 4-{4-[(3-fluorophenyl)methoxy]phenyl}-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D361-2682 Screening compound: 4-{4-[(3-fluorophenyl)methoxy]phenyl}-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D361-2682 Screening compound: 4-{4-[(3-fluorophenyl)methoxy]phenyl}-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D361-2682
4-{4-[(3-fluorophenyl)methoxy]phenyl}-3-methyl-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

D361-2682

Molecular Formula

C20H18FN3O2S (C20 H18 FN3 O2 S)

Compound Name

4-{4-[(3-fluorophenyl)methoxy]phenyl}-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

4-{4-[(3-fluorophenyl)methoxy]phenyl}-3-methyl-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

Cc1n[nH]c(N2)c1C(c(cc1)ccc1OCc1cc(F)ccc1)SCC2=O

InChI

InChI=1S/C20H18FN3O2S/c1-12-18-19(27-11-17(25)22-20(18)24-23-12)14-5-7-16(8-6-14)26-10-13-3-2-4-15(21)9-13/h2-9,19H,10-11H2,1H3,(H2,22,23,24,25)/t19-/m1/s1

InChI Key

VJCWIAMUCVRWAD-LJQANCHMSA-N

MDL Number (MFCD)

MFCD14825116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.600

Distribution Coefficient, logD

3.600

Water Solubility, LogSw

-3.90

Polar Surface Area

56.260

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

D361-2682 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

BRD4 Targeted Library (4534 compounds)

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Eccentric PPI Library (11937 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
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Kinases
  • Others
  • Proteases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D361-2682 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D361-2682?
Check Price and Availability of D361-2682, 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 D361-2682 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D361-2682
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D361-2682
  • 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 D361-2682 available by request