C530-1926 Screening compound: 10-benzyl-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

C530-1926 Screening compound: 10-benzyl-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
C530-1926 Screening compound: 10-benzyl-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 C530-1926
10-benzyl-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

C530-1926

Molecular Formula

C28H29N3O4S (C28 H29 N3 O4 S)

Compound Name

10-benzyl-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-benzyl-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(Cc3ccccc3)C(c3c4cccc3)=O)c2S4(=O)=O)=O)CCC1

InChI

InChI=1S/C28H29N3O4S/c1-2-30-16-8-11-22(30)18-29-27(32)21-14-15-26-24(17-21)31(19-20-9-4-3-5-10-20)28(33)23-12-6-7-13-25(23)36(26,34)35/h3-7,9-10,12-15,17,22H,2,8,11,16,18-19H2,1H3,(H,29,32)/t22-/m1/s1

InChI Key

OXDIEYWBLFEPQQ-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14768066

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.62

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

3.230

Distribution Coefficient, logD

2.690

Water Solubility, LogSw

-3.75

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

C530-1926 in Drug Discovery

Included in Screening Libraries

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

Anti-infective Library (19449 compounds)

MCL1 Targeted Library (12200 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

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C530-1926 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1926?
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What is the minimum amount of C530-1926 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1926
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1926
  • 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 C530-1926 available by request