SA53-0238 Screening compound: 1-benzyl-4-(2,4-difluorobenzenesulfonyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane

SA53-0238 Screening compound: 1-benzyl-4-(2,4-difluorobenzenesulfonyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane
SA53-0238 Screening compound: 1-benzyl-4-(2,4-difluorobenzenesulfonyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound SA53-0238
1-benzyl-4-(2,4-difluorobenzenesulfonyl)-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

SA53-0238

Molecular Formula

C21H23F2N5O2S (C21 H23 F2 N5 O2 S)

Compound Name

1-benzyl-4-(2,4-difluorobenzenesulfonyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane

IUPAC name

1-benzyl-4-(24-difluorobenzenesulfonyl)-2-(3-methyl-1H-124-triazol-5-yl)-14-diazepane

SMILES

Cc1n[nH]c(C(C2)N(Cc3ccccc3)CCCN2S(c(ccc(F)c2)c2F)(=O)=O)n1

InChI

InChI=1S/C21H23F2N5O2S/c1-15-24-21(26-25-15)19-14-28(31(29,30)20-9-8-17(22)12-18(20)23)11-5-10-27(19)13-16-6-3-2-4-7-16/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,24,25,26)/t19-/m0/s1

InChI Key

LYJXHKGGEYDKNZ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD32001218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.689

Distribution Coefficient, logD

2.688

Water Solubility, LogSw

-3.11

Polar Surface Area

69.012

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

3.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

SA53-0238 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SA53-0238 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA53-0238?
Check Price and Availability of SA53-0238, 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 SA53-0238 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA53-0238
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA53-0238
  • 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 SA53-0238 available by request