C530-0599 Screening compound: 10-(3-methylbenzyl)-N~8~-(4-methylphenethyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0599 Screening compound: 10-(3-methylbenzyl)-N~8~-(4-methylphenethyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0599 Screening compound: 10-(3-methylbenzyl)-N~8~-(4-methylphenethyl)-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 C530-0599
10-(3-methylbenzyl)-N~8~-(4-methylphenethyl)-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

C530-0599

Molecular Formula

C31H28N2O4S (C31 H28 N2 O4 S)

Compound Name

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

IUPAC name

N-[2-(4-methylphenyl)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

Cc1ccc(CCNC(c(cc2)cc(N(Cc3cc(C)ccc3)C(c3c4cccc3)=O)c2S4(=O)=O)=O)cc1

InChI

InChI=1S/C31H28N2O4S/c1-21-10-12-23(13-11-21)16-17-32-30(34)25-14-15-29-27(19-25)33(20-24-7-5-6-22(2)18-24)31(35)26-8-3-4-9-28(26)38(29,36)37/h3-15,18-19H,16-17,20H2,1-2H3,(H,32,34)

InChI Key

KFUGGSPXCFSQNR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767714

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.64

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

5.238

Distribution Coefficient, logD

5.238

Water Solubility, LogSw

-4.95

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

16.10

C530-0599 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C530-0599 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0599?
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What is the minimum amount of C530-0599 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0599
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0599
  • 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 C530-0599 available by request