C530-1273 Screening compound: N~8~-[2-(1-cyclohexenyl)ethyl]-10-(4-fluorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1273 Screening compound: N~8~-[2-(1-cyclohexenyl)ethyl]-10-(4-fluorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1273 Screening compound: N~8~-[2-(1-cyclohexenyl)ethyl]-10-(4-fluorobenzyl)-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 C530-1273
N~8~-[2-(1-cyclohexenyl)ethyl]-10-(4-fluorobenzyl)-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

C530-1273

Molecular Formula

C29H27FN2O4S (C29 H27 FN2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(c(cc1)cc(N(Cc(cc2)ccc2F)C(c2c3cccc2)=O)c1S3(=O)=O)NCCC1=CCCCC1

InChI

InChI=1S/C29H27FN2O4S/c30-23-13-10-21(11-14-23)19-32-25-18-22(28(33)31-17-16-20-6-2-1-3-7-20)12-15-27(25)37(35,36)26-9-5-4-8-24(26)29(32)34/h4-6,8-15,18H,1-3,7,16-17,19H2,(H,31,33)

InChI Key

YKMRTSOPINPUDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767934

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.61

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

4.568

Distribution Coefficient, logD

4.568

Water Solubility, LogSw

-4.44

Polar Surface Area

68.828

Acid Dissociation Constant (pKa)

13.91

Base Dissociation Constant (pKb)

-2.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

C530-1273 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

Antiviral Annotated Library (21441 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)

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 C530-1273 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1273?
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What is the minimum amount of C530-1273 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1273
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1273
  • 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 C530-1273 available by request