C529-0969 Screening compound: 10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-(3-pyridylmethyl)-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-0969 Screening compound: 10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-(3-pyridylmethyl)-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-0969 Screening compound: 10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-(3-pyridylmethyl)-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0969
10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-(3-pyridylmethyl)-10,11-dihydro-5H-5lambda~4~-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

C529-0969

Molecular Formula

C29H25N3O3S (C29 H25 N3 O3 S)

Compound Name

10-(2,5-dimethylbenzyl)-5,11-dioxo-N~8~-(3-pyridylmethyl)-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(25-dimethylphenyl)methyl]-210-dioxo-N-[(pyridin-3-yl)methyl]-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

Cc1cc(CN(c(cc(cc2)C(NCc3cnccc3)=O)c2S(c2c3cccc2)=O)C3=O)c(C)cc1

InChI

InChI=1S/C29H27N3O3S/c1-19-9-10-20(2)23(14-19)18-32-25-15-22(28(33)31-17-21-6-5-13-30-16-21)11-12-27(25)36(35)26-8-4-3-7-24(26)29(32)34/h3-16H,17-18,36H2,1-2H3,(H,31,33)

InChI Key

BTQMDNSIEHGOMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767479

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.6

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

3.923

Distribution Coefficient, logD

3.923

Water Solubility, LogSw

-3.82

Polar Surface Area

64.716

Acid Dissociation Constant (pKa)

13.19

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.80

C529-0969 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS Targets (44014 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C529-0969 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0969?
Check Price and Availability of C529-0969, 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 C529-0969 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0969
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0969
  • 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 C529-0969 available by request