C530-0632 Screening compound: 10-(3-methylbenzyl)-5,5,11-trioxo-N~8~-[3-(1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0632 Screening compound: 10-(3-methylbenzyl)-5,5,11-trioxo-N~8~-[3-(1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0632 Screening compound: 10-(3-methylbenzyl)-5,5,11-trioxo-N~8~-[3-(1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-0632
10-(3-methylbenzyl)-5,5,11-trioxo-N~8~-[3-(1-pyrrolidinyl)propyl]-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

C530-0632

Molecular Formula

C29H31N3O4S (C29 H31 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(CN(c(cc(cc2)C(NCCCN3CCCC3)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c1

InChI

InChI=1S/C29H31N3O4S/c1-21-8-6-9-22(18-21)20-32-25-19-23(28(33)30-14-7-17-31-15-4-5-16-31)12-13-27(25)37(35,36)26-11-3-2-10-24(26)29(32)34/h2-3,6,8-13,18-19H,4-5,7,14-17,20H2,1H3,(H,30,33)

InChI Key

XEFHLTYUAFPMRD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767721

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.65

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

3.819

Distribution Coefficient, logD

0.787

Water Solubility, LogSw

-3.89

Polar Surface Area

72.984

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

10.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

C530-0632 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

CNS targets activity set (6557 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
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-0632 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0632?
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What is the minimum amount of C530-0632 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0632
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0632
  • 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 C530-0632 available by request