S793-0157 Screening compound: 4-({9-oxo-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-b]1,5-diazacycloundecan-12-yl}methyl)benzonitrile

S793-0157 Screening compound: 4-({9-oxo-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-b]1,5-diazacycloundecan-12-yl}methyl)benzonitrile
S793-0157 Screening compound: 4-({9-oxo-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-b]1,5-diazacycloundecan-12-yl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S793-0157
4-({9-oxo-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-b]1,5-diazacycloundecan-12-yl}methyl)benzonitrile

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

S793-0157

Molecular Formula

C26H33N5O (C26 H33 N5 O)

Compound Name

4-({9-oxo-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-b]1,5-diazacycloundecan-12-yl}methyl)benzonitrile

IUPAC name

4-{[(9aR13aS)-9-oxo-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[34-b]15-diazacycloundecan-12-yl]methyl}benzonitrile

SMILES

N#Cc1ccc(CN(CC[C@H]23)C[C@@H]3N(Cc3ccncc3)CCCCCCNC2=O)cc1

InChI

InChI=1S/C26H33N5O/c27-17-21-5-7-22(8-6-21)18-30-16-11-24-25(20-30)31(19-23-9-13-28-14-10-23)15-4-2-1-3-12-29-26(24)32/h5-10,13-14,24-25H,1-4,11-12,15-16,18-20H2,(H,29,32)/t24-,25-/m0/s1

InChI Key

JHZOUNYHQOHZBD-DQEYMECFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.928

Distribution Coefficient, logD

1.095

Water Solubility, LogSw

-2.47

Polar Surface Area

58.716

Acid Dissociation Constant (pKa)

13.60

Base Dissociation Constant (pKb)

8.16

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S793-0157 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Anti-HIV1 Library (19540 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S793-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S793-0157?
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What is the minimum amount of S793-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S793-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S793-0157
  • 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 S793-0157 available by request