C530-1350 Screening compound: 10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-1350 Screening compound: 10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-1350 Screening compound: 10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1350
10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

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

C530-1350

Molecular Formula

C30H30N2O6S (C30 H30 N2 O6 S)

Compound Name

10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

IUPAC name

9-[(25-dimethylphenyl)methyl]-6-{14-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-2210-trione

SMILES

Cc1cc(CN(c(cc(cc2)C(N(CC3)CCC33OCCO3)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c(C)cc1

InChI

InChI=1S/C30H30N2O6S/c1-20-7-8-21(2)23(17-20)19-32-25-18-22(28(33)31-13-11-30(12-14-31)37-15-16-38-30)9-10-27(25)39(35,36)26-6-4-3-5-24(26)29(32)34/h3-10,17-18H,11-16,19H2,1-2H3

InChI Key

RXXNANCKKVRRLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767964

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.674

Distribution Coefficient, logD

3.674

Water Solubility, LogSw

-3.85

Polar Surface Area

75.466

Acid Dissociation Constant (pKa)

26.39

Base Dissociation Constant (pKb)

-2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C530-1350 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C530-1350 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1350?
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What is the minimum amount of C530-1350 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1350
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1350
  • 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 C530-1350 available by request