C530-1010 Screening compound: 10-(4-chlorobenzyl)-N~8~-(1-methyl-3-phenylpropyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1010 Screening compound: 10-(4-chlorobenzyl)-N~8~-(1-methyl-3-phenylpropyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1010 Screening compound: 10-(4-chlorobenzyl)-N~8~-(1-methyl-3-phenylpropyl)-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 C530-1010
10-(4-chlorobenzyl)-N~8~-(1-methyl-3-phenylpropyl)-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

C530-1010

Molecular Formula

C31H27ClN2O4S (C31 H27 ClN2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CC(CCc1ccccc1)NC(c(cc1)cc(N(Cc(cc2)ccc2Cl)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C31H27ClN2O4S/c1-21(11-12-22-7-3-2-4-8-22)33-30(35)24-15-18-29-27(19-24)34(20-23-13-16-25(32)17-14-23)31(36)26-9-5-6-10-28(26)39(29,37)38/h2-10,13-19,21H,11-12,20H2,1H3,(H,33,35)/t21-/m0/s1

InChI Key

YDTRKISOOXAJSK-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14767787

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

559.09

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.588

Distribution Coefficient, logD

5.588

Water Solubility, LogSw

-5.79

Polar Surface Area

68.236

Acid Dissociation Constant (pKa)

13.81

Base Dissociation Constant (pKb)

-2.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.10

C530-1010 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 C530-1010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1010?
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What is the minimum amount of C530-1010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1010
  • 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 C530-1010 available by request