C530-1002 Screening compound: 10-(4-chlorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1002 Screening compound: 10-(4-chlorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1002 Screening compound: 10-(4-chlorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-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 C530-1002
10-(4-chlorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-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

C530-1002

Molecular Formula

C28H28ClN3O4S (C28 H28 ClN3 O4 S)

Compound Name

10-(4-chlorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-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-[(1-ethylpyrrolidin-2-yl)methyl]-2210-trioxo-2lambda6-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)=O)CCC1

InChI

InChI=1S/C28H28ClN3O4S/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)37(26,35)36/h3-4,7-14,16,22H,2,5-6,15,17-18H2,1H3,(H,30,33)/t22-/m1/s1

InChI Key

WABOOBRTCQKTSW-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14767781

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.07

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

3.825

Distribution Coefficient, logD

3.284

Water Solubility, LogSw

-4.28

Polar Surface Area

72.701

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C530-1002 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 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:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1002?
Check Price and Availability of C530-1002, 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 C530-1002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1002
  • 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 C530-1002 available by request