SA52-0231 Screening compound: 1-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(propane-1-sulfonyl)-1,4-diazepane

SA52-0231 Screening compound: 1-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(propane-1-sulfonyl)-1,4-diazepane
SA52-0231 Screening compound: 1-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(propane-1-sulfonyl)-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound SA52-0231
1-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(propane-1-sulfonyl)-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

SA52-0231

Molecular Formula

C18H26N4O3S (C18 H26 N4 O3 S)

Compound Name

1-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(propane-1-sulfonyl)-1,4-diazepane

IUPAC name

1-benzyl-2-(3-methyl-124-oxadiazol-5-yl)-4-(propane-1-sulfonyl)-14-diazepane

SMILES

CCCS(N1CC(c2nc(C)no2)N(Cc2ccccc2)CCC1)(=O)=O

InChI

InChI=1S/C18H26N4O3S/c1-3-12-26(23,24)22-11-7-10-21(13-16-8-5-4-6-9-16)17(14-22)18-19-15(2)20-25-18/h4-6,8-9,17H,3,7,10-14H2,1-2H3/t17-/m0/s1

InChI Key

VDCXGYSQCJWEGQ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD32237990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.121

Distribution Coefficient, logD

2.121

Water Solubility, LogSw

-2.54

Polar Surface Area

67.070

Acid Dissociation Constant (pKa)

22.48

Base Dissociation Constant (pKb)

2.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

SA52-0231 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

CORONAVIRUS Library (20774 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with SA52-0231 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA52-0231?
Check Price and Availability of SA52-0231, 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 SA52-0231 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA52-0231
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA52-0231
  • 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 SA52-0231 available by request