C380-0851 Screening compound: N~8~-(2,3-dimethylcyclohexyl)-10-[4-(methylsulfanyl)benzyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

C380-0851 Screening compound: N~8~-(2,3-dimethylcyclohexyl)-10-[4-(methylsulfanyl)benzyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
C380-0851 Screening compound: N~8~-(2,3-dimethylcyclohexyl)-10-[4-(methylsulfanyl)benzyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C380-0851
N~8~-(2,3-dimethylcyclohexyl)-10-[4-(methylsulfanyl)benzyl]-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

C380-0851

Molecular Formula

C30H32N2O2S2 (C30 H32 N2 O2 S2)

Compound Name

N~8~-(2,3-dimethylcyclohexyl)-10-[4-(methylsulfanyl)benzyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-(23-dimethylcyclohexyl)-9-{[4-(methylsulfanyl)phenyl]methyl}-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CC(CCC1)C(C)C1NC(c(cc1)cc(N2Cc(cc3)ccc3SC)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C30H32N2O2S2/c1-19-7-6-9-25(20(19)2)31-29(33)22-13-16-28-26(17-22)32(18-21-11-14-23(35-3)15-12-21)30(34)24-8-4-5-10-27(24)36-28/h4-5,8,10-17,19-20,25H,6-7,9,18H2,1-3H3,(H,31,33)

InChI Key

IUKAHESRBYBCNL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754822

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.73

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.989

Distribution Coefficient, logD

6.989

Water Solubility, LogSw

-5.55

Polar Surface Area

39.929

Acid Dissociation Constant (pKa)

14.70

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

33.30

C380-0851 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 C380-0851 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C380-0851?
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What is the minimum amount of C380-0851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C380-0851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C380-0851
  • 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 C380-0851 available by request