G946-0554 Screening compound: 7-[5-(2-chloro-6-fluorobenzyl)-1,2,4-oxadiazol-3-yl]-10-cyclopropyldibenzo[b,f][1,4]thiazepin-11(10H)-one

G946-0554 Screening compound: 7-[5-(2-chloro-6-fluorobenzyl)-1,2,4-oxadiazol-3-yl]-10-cyclopropyldibenzo[b,f][1,4]thiazepin-11(10H)-one
G946-0554 Screening compound: 7-[5-(2-chloro-6-fluorobenzyl)-1,2,4-oxadiazol-3-yl]-10-cyclopropyldibenzo[b,f][1,4]thiazepin-11(10H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G946-0554
7-[5-(2-chloro-6-fluorobenzyl)-1,2,4-oxadiazol-3-yl]-10-cyclopropyldibenzo[b,f][1,4]thiazepin-11(10H)-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

G946-0554

Molecular Formula

C25H17ClFN3O2S (C25 H17 ClFN3 O2 S)

Compound Name

7-[5-(2-chloro-6-fluorobenzyl)-1,2,4-oxadiazol-3-yl]-10-cyclopropyldibenzo[b,f][1,4]thiazepin-11(10H)-one

IUPAC name

5-{5-[(2-chloro-6-fluorophenyl)methyl]-124-oxadiazol-3-yl}-9-cyclopropyl-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-10-one

SMILES

O=C1N(C2CC2)c(ccc(-c2noc(Cc(c(F)ccc3)c3Cl)n2)c2)c2Sc2c1cccc2

InChI

InChI=1S/C25H17ClFN3O2S/c26-18-5-3-6-19(27)17(18)13-23-28-24(29-32-23)14-8-11-20-22(12-14)33-21-7-2-1-4-16(21)25(31)30(20)15-9-10-15/h1-8,11-12,15H,9-10,13H2

InChI Key

DMQSQXQMVMJDRB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27169807

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.95

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.827

Distribution Coefficient, logD

6.827

Water Solubility, LogSw

-6.40

Polar Surface Area

46.025

Acid Dissociation Constant (pKa)

25.92

Base Dissociation Constant (pKb)

-5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

G946-0554 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with G946-0554 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G946-0554?
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What is the minimum amount of G946-0554 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G946-0554
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G946-0554
  • 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 G946-0554 available by request