C530-1339 Screening compound: 10-(2,5-dimethylbenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

C530-1339 Screening compound: 10-(2,5-dimethylbenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione
C530-1339 Screening compound: 10-(2,5-dimethylbenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1339
10-(2,5-dimethylbenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

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

C530-1339

Molecular Formula

C35H35N3O4S (C35 H35 N3 O4 S)

Compound Name

10-(2,5-dimethylbenzyl)-8-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

IUPAC name

9-[(25-dimethylphenyl)methyl]-6-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-2210-trione

SMILES

CC(CN(CC1)C(c(cc2)cc(N(Cc3c(C)ccc(C)c3)C(c3c4cccc3)=O)c2S4(=O)=O)=O)N1c1cc(C)ccc1

InChI

InChI=1S/C35H35N3O4S/c1-23-8-7-9-29(19-23)37-17-16-36(21-26(37)4)34(39)27-14-15-33-31(20-27)38(22-28-18-24(2)12-13-25(28)3)35(40)30-10-5-6-11-32(30)43(33,41)42/h5-15,18-20,26H,16-17,21-22H2,1-4H3/t26-/m0/s1

InChI Key

QETDLBCEGXXODR-SANMLTNESA-N

MDL Number (MFCD)

MFCD14767956

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

593.75

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.127

Distribution Coefficient, logD

6.127

Water Solubility, LogSw

-5.42

Polar Surface Area

63.508

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

2.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.70

C530-1339 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1339 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1339?
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What is the minimum amount of C530-1339 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1339
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1339
  • 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 C530-1339 available by request