C530-1400 Screening compound: 10-(2,5-dimethylbenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1400 Screening compound: 10-(2,5-dimethylbenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1400 Screening compound: 10-(2,5-dimethylbenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-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 C530-1400
10-(2,5-dimethylbenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-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

C530-1400

Molecular Formula

C33H29N3O4S (C33 H29 N3 O4 S)

Compound Name

10-(2,5-dimethylbenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(25-dimethylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

Cc1cc(CN(c(cc(cc2)C(NCCc3c[nH]c4c3cccc4)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c(C)cc1

InChI

InChI=1S/C33H29N3O4S/c1-21-11-12-22(2)25(17-21)20-36-29-18-23(32(37)34-16-15-24-19-35-28-9-5-3-7-26(24)28)13-14-31(29)41(39,40)30-10-6-4-8-27(30)33(36)38/h3-14,17-19,35H,15-16,20H2,1-2H3,(H,34,37)

InChI Key

CJENZZBPSCNFQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767998

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

563.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.566

Distribution Coefficient, logD

5.566

Water Solubility, LogSw

-5.54

Polar Surface Area

78.506

Acid Dissociation Constant (pKa)

13.17

Base Dissociation Constant (pKb)

-2.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.20

C530-1400 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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

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

References: we are preparing a list of scientific research reports with C530-1400 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1400?
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What is the minimum amount of C530-1400 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1400
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1400
  • 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 C530-1400 available by request