D361-2693 Screening compound: 4-{4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D361-2693 Screening compound: 4-{4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D361-2693 Screening compound: 4-{4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}-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 D361-2693
4-{4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}-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

D361-2693

Molecular Formula

C21H20FN3O3S (C21 H20 FN3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1n[nH]c(N2)c1C(c(cc1)cc(OC)c1OCc(cc1)ccc1F)SCC2=O

InChI

InChI=1S/C21H20FN3O3S/c1-12-19-20(29-11-18(26)23-21(19)25-24-12)14-5-8-16(17(9-14)27-2)28-10-13-3-6-15(22)7-4-13/h3-9,20H,10-11H2,1-2H3,(H2,23,24,25,26)/t20-/m1/s1

InChI Key

KHCDIZQLMWSYKW-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD14825125

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.234

Distribution Coefficient, logD

3.234

Water Solubility, LogSw

-3.48

Polar Surface Area

63.977

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

D361-2693 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 D361-2693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D361-2693?
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What is the minimum amount of D361-2693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D361-2693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D361-2693
  • 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 D361-2693 available by request