C530-1390 Screening compound: 10-(2,5-dimethylbenzyl)-5,5,11-trioxo-N~8~-(tetrahydro-2-furanylmethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1390 Screening compound: 10-(2,5-dimethylbenzyl)-5,5,11-trioxo-N~8~-(tetrahydro-2-furanylmethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1390 Screening compound: 10-(2,5-dimethylbenzyl)-5,5,11-trioxo-N~8~-(tetrahydro-2-furanylmethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1390
10-(2,5-dimethylbenzyl)-5,5,11-trioxo-N~8~-(tetrahydro-2-furanylmethyl)-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

C530-1390

Molecular Formula

C28H28N2O5S (C28 H28 N2 O5 S)

Compound Name

10-(2,5-dimethylbenzyl)-5,5,11-trioxo-N~8~-(tetrahydro-2-furanylmethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(25-dimethylphenyl)methyl]-2210-trioxo-N-[(oxolan-2-yl)methyl]-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

Cc1cc(CN(c(cc(cc2)C(NCC3OCCC3)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c(C)cc1

InChI

InChI=1S/C28H28N2O5S/c1-18-9-10-19(2)21(14-18)17-30-24-15-20(27(31)29-16-22-6-5-13-35-22)11-12-26(24)36(33,34)25-8-4-3-7-23(25)28(30)32/h3-4,7-12,14-15,22H,5-6,13,16-17H2,1-2H3,(H,29,31)/t22-/m1/s1

InChI Key

PZXXMEVSVUWOCY-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14767992

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.831

Distribution Coefficient, logD

3.831

Water Solubility, LogSw

-3.86

Polar Surface Area

77.449

Acid Dissociation Constant (pKa)

13.05

Base Dissociation Constant (pKb)

-2.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C530-1390 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 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 C530-1390 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1390?
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What is the minimum amount of C530-1390 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1390
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1390
  • 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 C530-1390 available by request