C530-1074 Screening compound: N~8~-cyclohexyl-10-(2-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1074 Screening compound: N~8~-cyclohexyl-10-(2-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1074 Screening compound: N~8~-cyclohexyl-10-(2-fluorobenzyl)-N~8~-methyl-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 C530-1074
N~8~-cyclohexyl-10-(2-fluorobenzyl)-N~8~-methyl-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

C530-1074

Molecular Formula

C28H27FN2O4S (C28 H27 FN2 O4 S)

Compound Name

N~8~-cyclohexyl-10-(2-fluorobenzyl)-N~8~-methyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

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

SMILES

CN(C1CCCCC1)C(c(cc1)cc(N(Cc(cccc2)c2F)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C28H27FN2O4S/c1-30(21-10-3-2-4-11-21)27(32)19-15-16-26-24(17-19)31(18-20-9-5-7-13-23(20)29)28(33)22-12-6-8-14-25(22)36(26,34)35/h5-9,12-17,21H,2-4,10-11,18H2,1H3

InChI Key

GSDQCEBVQLIFFP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767823

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.641

Distribution Coefficient, logD

4.641

Water Solubility, LogSw

-4.42

Polar Surface Area

59.583

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

-1.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C530-1074 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C530-1074 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1074?
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What is the minimum amount of C530-1074 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1074
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1074
  • 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 C530-1074 available by request