C530-1890 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]amino}tetrahydro-1(2H)-pyridinecarboxylate

C530-1890 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]amino}tetrahydro-1(2H)-pyridinecarboxylate
C530-1890 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]amino}tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1890
ethyl 4-{[(10-benzyl-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

C530-1890

Molecular Formula

C29H29N3O6S (C29 H29 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]amino}tetrahydro-1(2H)-pyridinecarboxylate

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-amido}piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(c(cc1)cc(N(Cc2ccccc2)C(c2c3cccc2)=O)c1S3(=O)=O)=O)=O

InChI

InChI=1S/C29H29N3O6S/c1-2-38-29(35)31-16-14-22(15-17-31)30-27(33)21-12-13-26-24(18-21)32(19-20-8-4-3-5-9-20)28(34)23-10-6-7-11-25(23)39(26,36)37/h3-13,18,22H,2,14-17,19H2,1H3,(H,30,33)

InChI Key

CKMDKKKZLWVJSP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14768043

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.63

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

3.621

Distribution Coefficient, logD

3.621

Water Solubility, LogSw

-3.84

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

27.60

C530-1890 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 C530-1890 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1890?
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What is the minimum amount of C530-1890 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1890
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1890
  • 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 C530-1890 available by request