SA53-0245 Screening compound: 1-[4-benzyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethan-1-one

SA53-0245 Screening compound: 1-[4-benzyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethan-1-one
SA53-0245 Screening compound: 1-[4-benzyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SA53-0245
1-[4-benzyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethan-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

SA53-0245

Molecular Formula

C22H26N6O (C22 H26 N6 O)

Compound Name

1-[4-benzyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethan-1-one

IUPAC name

1-[4-benzyl-3-(3-methyl-1H-124-triazol-5-yl)-14-diazepan-1-yl]-2-(pyridin-3-yl)ethan-1-one

SMILES

Cc1n[nH]c(C(C2)N(Cc3ccccc3)CCCN2C(Cc2cnccc2)=O)n1

InChI

InChI=1S/C22H26N6O/c1-17-24-22(26-25-17)20-16-28(21(29)13-19-9-5-10-23-14-19)12-6-11-27(20)15-18-7-3-2-4-8-18/h2-5,7-10,14,20H,6,11-13,15-16H2,1H3,(H,24,25,26)/t20-/m0/s1

InChI Key

DXSMLESUMZEPGB-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD32238937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.528

Distribution Coefficient, logD

1.519

Water Solubility, LogSw

-1.34

Polar Surface Area

62.939

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

5.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

SA53-0245 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • GPCR
  • Ion Channels
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with SA53-0245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA53-0245?
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What is the minimum amount of SA53-0245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA53-0245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA53-0245
  • 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 SA53-0245 available by request