C530-1035 Screening compound: 10-(4-chlorobenzyl)-N~8~-[2-(2-methylpiperidino)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1035 Screening compound: 10-(4-chlorobenzyl)-N~8~-[2-(2-methylpiperidino)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1035 Screening compound: 10-(4-chlorobenzyl)-N~8~-[2-(2-methylpiperidino)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 C530-1035
10-(4-chlorobenzyl)-N~8~-[2-(2-methylpiperidino)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

C530-1035

Molecular Formula

C29H30ClN3O4S (C29 H30 ClN3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CC1N(CCNC(c(cc2)cc(N(Cc(cc3)ccc3Cl)C(c3c4cccc3)=O)c2S4(=O)=O)=O)CCCC1

InChI

InChI=1S/C29H30ClN3O4S/c1-20-6-4-5-16-32(20)17-15-31-28(34)22-11-14-27-25(18-22)33(19-21-9-12-23(30)13-10-21)29(35)24-7-2-3-8-26(24)38(27,36)37/h2-3,7-14,18,20H,4-6,15-17,19H2,1H3,(H,31,34)/t20-/m0/s1

InChI Key

OTJWXLQMEHKFFX-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14767797

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.09

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.066

Distribution Coefficient, logD

2.834

Water Solubility, LogSw

-4.45

Polar Surface Area

72.069

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

8.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.00

C530-1035 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

MCL1 Targeted Library (12200 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • 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 C530-1035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1035?
Check Price and Availability of C530-1035, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C530-1035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1035
  • 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 C530-1035 available by request