C530-1913 Screening compound: 10-benzyl-5,5,11-trioxo-N~8~-(1-phenylethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1913 Screening compound: 10-benzyl-5,5,11-trioxo-N~8~-(1-phenylethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1913 Screening compound: 10-benzyl-5,5,11-trioxo-N~8~-(1-phenylethyl)-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-1913
10-benzyl-5,5,11-trioxo-N~8~-(1-phenylethyl)-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

C530-1913

Molecular Formula

C29H24N2O4S (C29 H24 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CC(c1ccccc1)NC(c(cc1)cc(N(Cc2ccccc2)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C29H24N2O4S/c1-20(22-12-6-3-7-13-22)30-28(32)23-16-17-27-25(18-23)31(19-21-10-4-2-5-11-21)29(33)24-14-8-9-15-26(24)36(27,34)35/h2-18,20H,19H2,1H3,(H,30,32)/t20-/m0/s1

InChI Key

OTPFQNIFPGPKRY-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14768059

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.494

Distribution Coefficient, logD

4.494

Water Solubility, LogSw

-4.33

Polar Surface Area

67.957

Acid Dissociation Constant (pKa)

11.84

Base Dissociation Constant (pKb)

-3.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.30

C530-1913 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

KRAS-Targeted Library (16000 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C530-1913 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1913?
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What is the minimum amount of C530-1913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1913
  • 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 C530-1913 available by request