G946-0139 Screening compound: 10-methyl-7-{5-[(E)-2-(2-thienyl)-1-ethenyl]-1,2,4-oxadiazol-3-yl}dibenzo[b,f][1,4]thiazepin-11(10H)-one

G946-0139 Screening compound: 10-methyl-7-{5-[(E)-2-(2-thienyl)-1-ethenyl]-1,2,4-oxadiazol-3-yl}dibenzo[b,f][1,4]thiazepin-11(10H)-one
G946-0139 Screening compound: 10-methyl-7-{5-[(E)-2-(2-thienyl)-1-ethenyl]-1,2,4-oxadiazol-3-yl}dibenzo[b,f][1,4]thiazepin-11(10H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G946-0139
10-methyl-7-{5-[(E)-2-(2-thienyl)-1-ethenyl]-1,2,4-oxadiazol-3-yl}dibenzo[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

G946-0139

Molecular Formula

C22H15N3O2S2 (C22 H15 N3 O2 S2)

Compound Name

10-methyl-7-{5-[(E)-2-(2-thienyl)-1-ethenyl]-1,2,4-oxadiazol-3-yl}dibenzo[b,f][1,4]thiazepin-11(10H)-one

IUPAC name

9-methyl-5-{5-[(1E)-2-(thiophen-2-yl)ethenyl]-124-oxadiazol-3-yl}-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-10-one

SMILES

CN(c(ccc(-c1noc(/C=C/c2cccs2)n1)c1)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C22H15N3O2S2/c1-25-17-10-8-14(13-19(17)29-18-7-3-2-6-16(18)22(25)26)21-23-20(27-24-21)11-9-15-5-4-12-28-15/h2-13H,1H3

InChI Key

XBJVRNIYHKXIGD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27169615

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.435

Distribution Coefficient, logD

5.435

Water Solubility, LogSw

-5.42

Polar Surface Area

47.528

Acid Dissociation Constant (pKa)

30.64

Base Dissociation Constant (pKb)

-5.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

G946-0139 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with G946-0139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G946-0139?
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What is the minimum amount of G946-0139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G946-0139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G946-0139
  • 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 G946-0139 available by request