C530-0658 Screening compound: N~8~-[3-(butylsulfanyl)propyl]-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0658 Screening compound: N~8~-[3-(butylsulfanyl)propyl]-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0658 Screening compound: N~8~-[3-(butylsulfanyl)propyl]-10-(3-methylbenzyl)-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 C530-0658
N~8~-[3-(butylsulfanyl)propyl]-10-(3-methylbenzyl)-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

C530-0658

Molecular Formula

C29H32N2O4S2 (C29 H32 N2 O4 S2)

Compound Name

N~8~-[3-(butylsulfanyl)propyl]-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[3-(butylsulfanyl)propyl]-9-[(3-methylphenyl)methyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCCCSCCCNC(c(cc1)cc(N(Cc2cc(C)ccc2)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C29H32N2O4S2/c1-3-4-16-36-17-8-15-30-28(32)23-13-14-27-25(19-23)31(20-22-10-7-9-21(2)18-22)29(33)24-11-5-6-12-26(24)37(27,34)35/h5-7,9-14,18-19H,3-4,8,15-17,20H2,1-2H3,(H,30,32)

InChI Key

LYHMGVVPTYJVNH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.72

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.347

Distribution Coefficient, logD

5.347

Water Solubility, LogSw

-5.17

Polar Surface Area

68.907

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-1.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

C530-0658 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Protein-Protein Interaction Library (218420 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 C530-0658 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0658?
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What is the minimum amount of C530-0658 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0658
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0658
  • 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 C530-0658 available by request