SA53-0952 Screening compound: 1-benzoyl-4-cyclopentyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane

SA53-0952 Screening compound: 1-benzoyl-4-cyclopentyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane
SA53-0952 Screening compound: 1-benzoyl-4-cyclopentyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound SA53-0952
1-benzoyl-4-cyclopentyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane

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

SA53-0952

Molecular Formula

C20H27N5O (C20 H27 N5 O)

Compound Name

1-benzoyl-4-cyclopentyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane

IUPAC name

1-benzoyl-4-cyclopentyl-2-(3-methyl-1H-124-triazol-5-yl)-14-diazepane

SMILES

Cc1n[nH]c(C(CN(CCC2)C3CCCC3)N2C(c2ccccc2)=O)n1

InChI

InChI=1S/C20H27N5O/c1-15-21-19(23-22-15)18-14-24(17-10-5-6-11-17)12-7-13-25(18)20(26)16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-14H2,1H3,(H,21,22,23)/t18-/m0/s1

InChI Key

PXHYETTYTNJMJK-SFHVURJKSA-N

MDL Number (MFCD)

MFCD32238969

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.153

Distribution Coefficient, logD

1.393

Water Solubility, LogSw

-2.43

Polar Surface Area

53.702

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

8.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

SA53-0952 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

CORONAVIRUS Library (20774 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with SA53-0952 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA53-0952?
Check Price and Availability of SA53-0952, 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 SA53-0952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA53-0952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA53-0952
  • 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 SA53-0952 available by request