C530-1039 Screening compound: 10-(4-chlorobenzyl)-N~8~-[3-(3-methylpiperidino)propyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1039 Screening compound: 10-(4-chlorobenzyl)-N~8~-[3-(3-methylpiperidino)propyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1039 Screening compound: 10-(4-chlorobenzyl)-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 C530-1039
10-(4-chlorobenzyl)-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

C530-1039

Molecular Formula

C30H32ClN3O4S (C30 H32 ClN3 O4 S)

Compound Name

10-(4-chlorobenzyl)-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-[(4-chlorophenyl)methyl]-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

CC1CN(CCCNC(c(cc2)cc(N(Cc(cc3)ccc3Cl)C(c3c4cccc3)=O)c2S4(=O)=O)=O)CCC1

InChI

InChI=1S/C30H32ClN3O4S/c1-21-6-4-16-33(19-21)17-5-15-32-29(35)23-11-14-28-26(18-23)34(20-22-9-12-24(31)13-10-22)30(36)25-7-2-3-8-27(25)39(28,37)38/h2-3,7-14,18,21H,4-6,15-17,19-20H2,1H3,(H,32,35)/t21-/m0/s1

InChI Key

IVVLOZPZBSDULJ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14767799

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

566.12

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.419

Distribution Coefficient, logD

1.847

Water Solubility, LogSw

-4.50

Polar Surface Area

72.552

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

9.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

C530-1039 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral Annotated Library (21441 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1039?
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What is the minimum amount of C530-1039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1039
  • 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 C530-1039 available by request