C530-1181 Screening compound: N~8~-[2-(ethylanilino)ethyl]-10-(2-fluorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1181 Screening compound: N~8~-[2-(ethylanilino)ethyl]-10-(2-fluorobenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1181 Screening compound: N~8~-[2-(ethylanilino)ethyl]-10-(2-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 C530-1181
N~8~-[2-(ethylanilino)ethyl]-10-(2-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

C530-1181

Molecular Formula

C31H28FN3O4S (C31 H28 FN3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCN(CCNC(c(cc1)cc(N(Cc(cccc2)c2F)C(c2c3cccc2)=O)c1S3(=O)=O)=O)c1ccccc1

InChI

InChI=1S/C31H28FN3O4S/c1-2-34(24-11-4-3-5-12-24)19-18-33-30(36)22-16-17-29-27(20-22)35(21-23-10-6-8-14-26(23)32)31(37)25-13-7-9-15-28(25)40(29,38)39/h3-17,20H,2,18-19,21H2,1H3,(H,33,36)

InChI Key

UHZWBXHIZSEWJJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767879

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.772

Distribution Coefficient, logD

4.771

Water Solubility, LogSw

-4.40

Polar Surface Area

71.626

Acid Dissociation Constant (pKa)

13.57

Base Dissociation Constant (pKb)

7.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.10

C530-1181 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 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
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1181?
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What is the minimum amount of C530-1181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1181
  • 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 C530-1181 available by request