C380-0790 Screening compound: 10-(4-ethoxybenzyl)-N~8~-[2-(2-methylpiperidino)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

C380-0790 Screening compound: 10-(4-ethoxybenzyl)-N~8~-[2-(2-methylpiperidino)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
C380-0790 Screening compound: 10-(4-ethoxybenzyl)-N~8~-[2-(2-methylpiperidino)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C380-0790
10-(4-ethoxybenzyl)-N~8~-[2-(2-methylpiperidino)ethyl]-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

C380-0790

Molecular Formula

C31H35N3O3S (C31 H35 N3 O3 S)

Compound Name

10-(4-ethoxybenzyl)-N~8~-[2-(2-methylpiperidino)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(4-ethoxyphenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCOc1ccc(CN(c(cc(cc2)C(NCCN3C(C)CCCC3)=O)c2Sc2c3cccc2)C3=O)cc1

InChI

InChI=1S/C31H35N3O3S/c1-3-37-25-14-11-23(12-15-25)21-34-27-20-24(30(35)32-17-19-33-18-7-6-8-22(33)2)13-16-29(27)38-28-10-5-4-9-26(28)31(34)36/h4-5,9-16,20,22H,3,6-8,17-19,21H2,1-2H3,(H,32,35)/t22-/m0/s1

InChI Key

VQEQGQVUOIRMSH-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD14754807

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.7

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.450

Distribution Coefficient, logD

4.217

Water Solubility, LogSw

-5.25

Polar Surface Area

50.212

Acid Dissociation Constant (pKa)

13.27

Base Dissociation Constant (pKb)

8.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.50

C380-0790 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)

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 C380-0790 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C380-0790?
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What is the minimum amount of C380-0790 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C380-0790
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C380-0790
  • 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 C380-0790 available by request