C530-0379 Screening compound: 10-ethyl-N~8~-[3-(3-methylpiperidino)propyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0379 Screening compound: 10-ethyl-N~8~-[3-(3-methylpiperidino)propyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0379 Screening compound: 10-ethyl-N~8~-[3-(3-methylpiperidino)propyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-0379
10-ethyl-N~8~-[3-(3-methylpiperidino)propyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[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

C530-0379

Molecular Formula

C25H31N3O4S (C25 H31 N3 O4 S)

Compound Name

10-ethyl-N~8~-[3-(3-methylpiperidino)propyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-ethyl-N-[3-(3-methylpiperidin-1-yl)propyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCN(c(cc(cc1)C(NCCCN2CC(C)CCC2)=O)c1S(c1c2cccc1)(=O)=O)C2=O

InChI

InChI=1S/C25H31N3O4S/c1-3-28-21-16-19(24(29)26-13-7-15-27-14-6-8-18(2)17-27)11-12-23(21)33(31,32)22-10-5-4-9-20(22)25(28)30/h4-5,9-12,16,18H,3,6-8,13-15,17H2,1-2H3,(H,26,29)/t18-/m0/s1

InChI Key

UXEXJLOBPGTHHL-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14767689

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.522

Distribution Coefficient, logD

-0.049

Water Solubility, LogSw

-3.05

Polar Surface Area

72.548

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

9.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

C530-0379 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 C530-0379 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0379?
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What is the minimum amount of C530-0379 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0379
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0379
  • 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 C530-0379 available by request