C530-0652 Screening compound: N~8~-[2-(dibutylamino)ethyl]-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0652 Screening compound: N~8~-[2-(dibutylamino)ethyl]-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0652 Screening compound: N~8~-[2-(dibutylamino)ethyl]-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 C530-0652
N~8~-[2-(dibutylamino)ethyl]-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

C530-0652

Molecular Formula

C32H39N3O4S (C32 H39 N3 O4 S)

Compound Name

N~8~-[2-(dibutylamino)ethyl]-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-(dibutylamino)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

CCCCN(CCCC)CCNC(c(cc1)cc(N(Cc2cc(C)ccc2)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C32H39N3O4S/c1-4-6-18-34(19-7-5-2)20-17-33-31(36)26-15-16-30-28(22-26)35(23-25-12-10-11-24(3)21-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h8-16,21-22H,4-7,17-20,23H2,1-3H3,(H,33,36)

InChI Key

JPDZLZRGTFPPTC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26965085

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

561.75

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.902

Distribution Coefficient, logD

4.841

Water Solubility, LogSw

-5.29

Polar Surface Area

72.826

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

8.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

C530-0652 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 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
  • Nervous system
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-0652 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0652?
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What is the minimum amount of C530-0652 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0652
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0652
  • 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 C530-0652 available by request