C529-0606 Screening compound: 10-(4-chlorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-0606 Screening compound: 10-(4-chlorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-0606 Screening compound: 10-(4-chlorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0606
10-(4-chlorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-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

C529-0606

Molecular Formula

C28H28ClN3O3S (C28 H28 ClN3 O3 S)

Compound Name

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

IUPAC name

9-[(4-chlorophenyl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCN1C(CNC(c(cc2)cc(N(Cc(cc3)ccc3Cl)C(c3c4cccc3)=O)c2S4=O)=O)CCC1

InChI

InChI=1S/C28H30ClN3O3S/c1-2-31-15-5-6-22(31)17-30-27(33)20-11-14-26-24(16-20)32(18-19-9-12-21(29)13-10-19)28(34)23-7-3-4-8-25(23)36(26)35/h3-4,7-14,16,22H,2,5-6,15,17-18,36H2,1H3,(H,30,33)

InChI Key

NZZGPQCHAGDEQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767304

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.07

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.695

Distribution Coefficient, logD

3.155

Water Solubility, LogSw

-4.22

Polar Surface Area

59.105

Acid Dissociation Constant (pKa)

12.92

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C529-0606 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

KRAS-Targeted Library (16000 compounds)

MCL1 Targeted Library (12200 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C529-0606 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0606?
Check Price and Availability of C529-0606, 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 C529-0606 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0606
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0606
  • 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 C529-0606 available by request