C791-0141 Screening compound: N~8~-[3-(cyclohexylsulfanyl)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

C791-0141 Screening compound: N~8~-[3-(cyclohexylsulfanyl)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
C791-0141 Screening compound: N~8~-[3-(cyclohexylsulfanyl)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0141
N~8~-[3-(cyclohexylsulfanyl)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

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

C791-0141

Molecular Formula

C23H26N2O2S2 (C23 H26 N2 O2 S2)

Compound Name

N~8~-[3-(cyclohexylsulfanyl)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[3-(cyclohexylsulfanyl)propyl]-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N2)c1Sc(cccc1)c1C2=O)NCCCSC1CCCCC1

InChI

InChI=1S/C23H26N2O2S2/c26-22(24-13-6-14-28-17-7-2-1-3-8-17)16-11-12-21-19(15-16)25-23(27)18-9-4-5-10-20(18)29-21/h4-5,9-12,15,17H,1-3,6-8,13-14H2,(H,24,26)(H,25,27)

InChI Key

CTIYDNAMSQPFDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14795613

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.083

Distribution Coefficient, logD

5.082

Water Solubility, LogSw

-5.09

Polar Surface Area

49.622

Acid Dissociation Constant (pKa)

10.07

Base Dissociation Constant (pKb)

-1.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

C791-0141 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

KRAS-Targeted Library (16000 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:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • Kinases
  • GPCR
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C791-0141 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0141?
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What is the minimum amount of C791-0141 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0141
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0141
  • 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 C791-0141 available by request