S788-0157 Screening compound: 4-({8-oxo-dodecahydro-1H-cyclopenta[b][1,5]diazecin-1-yl}methyl)benzonitrile

S788-0157 Screening compound: 4-({8-oxo-dodecahydro-1H-cyclopenta[b][1,5]diazecin-1-yl}methyl)benzonitrile
S788-0157 Screening compound: 4-({8-oxo-dodecahydro-1H-cyclopenta[b][1,5]diazecin-1-yl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S788-0157
4-({8-oxo-dodecahydro-1H-cyclopenta[b][1,5]diazecin-1-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

S788-0157

Molecular Formula

C19H25N3O (C19 H25 N3 O)

Compound Name

4-({8-oxo-dodecahydro-1H-cyclopenta[b][1,5]diazecin-1-yl}methyl)benzonitrile

IUPAC name

4-{[(8aR11aS)-8-oxo-dodecahydro-1H-cyclopenta[b][15]diazecin-1-yl]methyl}benzonitrile

SMILES

N#Cc1ccc(CN(CCCCCN2)[C@@H](CCC3)[C@@H]3C2=O)cc1

InChI

InChI=1S/C19H25N3O/c20-13-15-7-9-16(10-8-15)14-22-12-3-1-2-11-21-19(23)17-5-4-6-18(17)22/h7-10,17-18H,1-6,11-12,14H2,(H,21,23)/t17-,18+/m1/s1

InChI Key

QMOXTIZHMJLCIC-MSOLQXFVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.942

Distribution Coefficient, logD

1.543

Water Solubility, LogSw

-2.61

Polar Surface Area

46.180

Acid Dissociation Constant (pKa)

13.60

Base Dissociation Constant (pKb)

7.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S788-0157 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)

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
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S788-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S788-0157?
Check Price and Availability of S788-0157, 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 S788-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S788-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S788-0157
  • 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 S788-0157 available by request