G946-0794 Screening compound: N~1~-{[3-(10-isopropyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylbenzamide

G946-0794 Screening compound: N~1~-{[3-(10-isopropyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylbenzamide
G946-0794 Screening compound: N~1~-{[3-(10-isopropyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G946-0794
N~1~-{[3-(10-isopropyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylbenzamide

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

G946-0794

Molecular Formula

C27H24N4O3S (C27 H24 N4 O3 S)

Compound Name

N~1~-{[3-(10-isopropyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylbenzamide

IUPAC name

4-methyl-N-({3-[10-oxo-9-(propan-2-yl)-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-5-yl]-124-oxadiazol-5-yl}methyl)benzamide

SMILES

CC(C)N(c(ccc(-c1noc(CNC(c2ccc(C)cc2)=O)n1)c1)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C27H24N4O3S/c1-16(2)31-21-13-12-19(14-23(21)35-22-7-5-4-6-20(22)27(31)33)25-29-24(34-30-25)15-28-26(32)18-10-8-17(3)9-11-18/h4-14,16H,15H2,1-3H3,(H,28,32)

InChI Key

VNTZKTCJDILNAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27169900

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.948

Distribution Coefficient, logD

5.948

Water Solubility, LogSw

-5.48

Polar Surface Area

71.149

Acid Dissociation Constant (pKa)

11.69

Base Dissociation Constant (pKb)

-4.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

G946-0794 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 G946-0794 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of G946-0794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G946-0794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G946-0794
  • 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 G946-0794 available by request