S731-2095 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-11-carboxamide

S731-2095 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-11-carboxamide
S731-2095 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-11-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S731-2095
1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-11-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

S731-2095

Molecular Formula

C24H31N7O4S2 (C24 H31 N7 O4 S2)

Compound Name

1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-11-carboxamide

IUPAC name

(9aR11R12aS)-1-(213-benzothiadiazole-4-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-tetradecahydrocyclopenta[b]15-diazacycloundecane-11-carboxamide

SMILES

O=C([C@H](C[C@H]1C(NCCCCCC2)=O)C[C@@H]1N2S(c1cccc2nsnc12)(=O)=O)NCCc1c[nH]cn1

InChI

InChI=1S/C24H31N7O4S2/c32-23(27-10-8-17-14-25-15-28-17)16-12-18-20(13-16)31(11-4-2-1-3-9-26-24(18)33)37(34,35)21-7-5-6-19-22(21)30-36-29-19/h5-7,14-16,18,20H,1-4,8-13H2,(H,25,28)(H,26,33)(H,27,32)/t16-,18+,20-/m0/s1

InChI Key

NCLJLWFAZQVNKB-HQRMLTQVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.69

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.373

Distribution Coefficient, logD

1.276

Water Solubility, LogSw

-2.32

Polar Surface Area

124.715

Acid Dissociation Constant (pKa)

12.78

Base Dissociation Constant (pKb)

6.80

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

54.17

S731-2095 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S731-2095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-2095?
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What is the minimum amount of S731-2095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-2095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-2095
  • 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 S731-2095 available by request