C530-1965 Screening compound: 10-benzyl-N~8~-[3-(4-benzylpiperidino)propyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1965 Screening compound: 10-benzyl-N~8~-[3-(4-benzylpiperidino)propyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1965 Screening compound: 10-benzyl-N~8~-[3-(4-benzylpiperidino)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 C530-1965
10-benzyl-N~8~-[3-(4-benzylpiperidino)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

C530-1965

Molecular Formula

C36H37N3O4S (C36 H37 N3 O4 S)

Compound Name

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

IUPAC name

9-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N(Cc2ccccc2)C(c2c3cccc2)=O)c1S3(=O)=O)NCCCN1CCC(Cc2ccccc2)CC1

InChI

InChI=1S/C36H37N3O4S/c40-35(37-20-9-21-38-22-18-28(19-23-38)24-27-10-3-1-4-11-27)30-16-17-34-32(25-30)39(26-29-12-5-2-6-13-29)36(41)31-14-7-8-15-33(31)44(34,42)43/h1-8,10-17,25,28H,9,18-24,26H2,(H,37,40)

InChI Key

MFSTVHCYGKUZBE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14768078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

607.77

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.568

Distribution Coefficient, logD

3.534

Water Solubility, LogSw

-5.86

Polar Surface Area

72.347

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

9.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

C530-1965 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1965 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1965?
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What is the minimum amount of C530-1965 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1965
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1965
  • 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 C530-1965 available by request