C530-1851 Screening compound: ethyl 4-[(10-benzyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate

C530-1851 Screening compound: ethyl 4-[(10-benzyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate
C530-1851 Screening compound: ethyl 4-[(10-benzyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1851
ethyl 4-[(10-benzyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate

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

C530-1851

Molecular Formula

C28H27N3O6S (C28 H27 N3 O6 S)

Compound Name

ethyl 4-[(10-benzyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-{9-benzyl-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carbonyl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(c(cc1)cc(N(Cc2ccccc2)C(c2c3cccc2)=O)c1S3(=O)=O)=O)=O

InChI

InChI=1S/C28H27N3O6S/c1-2-37-28(34)30-16-14-29(15-17-30)26(32)21-12-13-25-23(18-21)31(19-20-8-4-3-5-9-20)27(33)22-10-6-7-11-24(22)38(25,35)36/h3-13,18H,2,14-17,19H2,1H3

InChI Key

JGPYECRPNPWWOF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14768015

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.104

Distribution Coefficient, logD

3.104

Water Solubility, LogSw

-3.59

Polar Surface Area

83.809

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C530-1851 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 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 C530-1851 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1851?
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What is the minimum amount of C530-1851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1851
  • 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 C530-1851 available by request