C530-1362 Screening compound: ethyl 4-({[10-(2,5-dimethylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

C530-1362 Screening compound: ethyl 4-({[10-(2,5-dimethylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate
C530-1362 Screening compound: ethyl 4-({[10-(2,5-dimethylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1362
ethyl 4-({[10-(2,5-dimethylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

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

C530-1362

Molecular Formula

C31H33N3O6S (C31 H33 N3 O6 S)

Compound Name

ethyl 4-({[10-(2,5-dimethylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

IUPAC name

ethyl 4-{9-[(25-dimethylphenyl)methyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-amido}piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(c(cc1)cc(N(Cc2c(C)ccc(C)c2)C(c2c3cccc2)=O)c1S3(=O)=O)=O)=O

InChI

InChI=1S/C31H33N3O6S/c1-4-40-31(37)33-15-13-24(14-16-33)32-29(35)22-11-12-28-26(18-22)34(19-23-17-20(2)9-10-21(23)3)30(36)25-7-5-6-8-27(25)41(28,38)39/h5-12,17-18,24H,4,13-16,19H2,1-3H3,(H,32,35)

InChI Key

ACGPSCRDOGPMCA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767973

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

575.69

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.667

Distribution Coefficient, logD

4.667

Water Solubility, LogSw

-4.30

Polar Surface Area

91.300

Acid Dissociation Constant (pKa)

15.00

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.30

C530-1362 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C530-1362 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1362?
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What is the minimum amount of C530-1362 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1362
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1362
  • 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 C530-1362 available by request