C530-0579 Screening compound: N~8~-(4-chlorophenethyl)-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0579 Screening compound: N~8~-(4-chlorophenethyl)-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0579 Screening compound: N~8~-(4-chlorophenethyl)-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-0579
N~8~-(4-chlorophenethyl)-10-(3-methylbenzyl)-5,5,11-trioxo-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

C530-0579

Molecular Formula

C30H25ClN2O4S (C30 H25 ClN2 O4 S)

Compound Name

N~8~-(4-chlorophenethyl)-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[2-(4-chlorophenyl)ethyl]-9-[(3-methylphenyl)methyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

Cc1cccc(CN(c(cc(cc2)C(NCCc(cc3)ccc3Cl)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c1

InChI

InChI=1S/C30H25ClN2O4S/c1-20-5-4-6-22(17-20)19-33-26-18-23(29(34)32-16-15-21-9-12-24(31)13-10-21)11-14-28(26)38(36,37)27-8-3-2-7-25(27)30(33)35/h2-14,17-18H,15-16,19H2,1H3,(H,32,34)

InChI Key

ZSJWYGKQTAONTP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767708

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.06

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.410

Distribution Coefficient, logD

5.410

Water Solubility, LogSw

-5.75

Polar Surface Area

68.636

Acid Dissociation Constant (pKa)

13.24

Base Dissociation Constant (pKb)

-2.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

C530-0579 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-0579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0579?
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What is the minimum amount of C530-0579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0579
  • 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 C530-0579 available by request