SA52-0994 Screening compound: 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethan-1-one

SA52-0994 Screening compound: 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethan-1-one
SA52-0994 Screening compound: 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SA52-0994
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethan-1-one

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

SA52-0994

Molecular Formula

C22H23N5O4 (C22 H23 N5 O4)

Compound Name

1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethan-1-one

IUPAC name

1-[3-(3-methyl-124-oxadiazol-5-yl)-4-(pyridine-3-carbonyl)-14-diazepan-1-yl]-2-phenoxyethan-1-one

SMILES

Cc1noc(C(CN(CCC2)C(COc3ccccc3)=O)N2C(c2cnccc2)=O)n1

InChI

InChI=1S/C22H23N5O4/c1-16-24-21(31-25-16)19-14-26(20(28)15-30-18-8-3-2-4-9-18)11-6-12-27(19)22(29)17-7-5-10-23-13-17/h2-5,7-10,13,19H,6,11-12,14-15H2,1H3/t19-/m0/s1

InChI Key

GTLAFTFDQDEVJQ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD32238276

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.040

Distribution Coefficient, logD

1.040

Water Solubility, LogSw

-0.90

Polar Surface Area

81.081

Acid Dissociation Constant (pKa)

24.97

Base Dissociation Constant (pKb)

3.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.82

SA52-0994 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)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with SA52-0994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA52-0994?
Check Price and Availability of SA52-0994, 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 SA52-0994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA52-0994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA52-0994
  • 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 SA52-0994 available by request