C530-0639 Screening compound: 10-(3-methylbenzyl)-N~8~-[2-(2-methylpiperidino)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0639 Screening compound: 10-(3-methylbenzyl)-N~8~-[2-(2-methylpiperidino)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0639 Screening compound: 10-(3-methylbenzyl)-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 C530-0639
10-(3-methylbenzyl)-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

C530-0639

Molecular Formula

C30H33N3O4S (C30 H33 N3 O4 S)

Compound Name

10-(3-methylbenzyl)-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-[(3-methylphenyl)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(Cc3cc(C)ccc3)C(c3c4cccc3)=O)c2S4(=O)=O)=O)CCCC1

InChI

InChI=1S/C30H33N3O4S/c1-21-8-7-10-23(18-21)20-33-26-19-24(29(34)31-15-17-32-16-6-5-9-22(32)2)13-14-28(26)38(36,37)27-12-4-3-11-25(27)30(33)35/h3-4,7-8,10-14,18-19,22H,5-6,9,15-17,20H2,1-2H3,(H,31,34)/t22-/m0/s1

InChI Key

WTCCISVNQFBUIV-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD26965083

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.68

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

4.118

Distribution Coefficient, logD

2.886

Water Solubility, LogSw

-4.25

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

33.30

C530-0639 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Anticancer Library (62698 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
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-0639 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0639?
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What is the minimum amount of C530-0639 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0639
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0639
  • 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 C530-0639 available by request