SA53-0979 Screening compound: {2-(3-methyl-1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl}(4-pyridyl)methanone

SA53-0979 Screening compound: {2-(3-methyl-1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl}(4-pyridyl)methanone
SA53-0979 Screening compound: {2-(3-methyl-1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl}(4-pyridyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SA53-0979
{2-(3-methyl-1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl}(4-pyridyl)methanone

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

SA53-0979

Molecular Formula

C22H23F3N6O (C22 H23 F3 N6 O)

Compound Name

{2-(3-methyl-1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl}(4-pyridyl)methanone

IUPAC name

2-(3-methyl-1H-124-triazol-5-yl)-1-(pyridine-4-carbonyl)-4-{[4-(trifluoromethyl)phenyl]methyl}-14-diazepane

SMILES

Cc1n[nH]c(C(CN(Cc2ccc(C(F)(F)F)cc2)CCC2)N2C(c2ccncc2)=O)n1

InChI

InChI=1S/C22H23F3N6O/c1-15-27-20(29-28-15)19-14-30(13-16-3-5-18(6-4-16)22(23,24)25)11-2-12-31(19)21(32)17-7-9-26-10-8-17/h3-10,19H,2,11-14H2,1H3,(H,27,28,29)/t19-/m0/s1

InChI Key

XBNPVMVVQASXCI-IBGZPJMESA-N

MDL Number (MFCD)

MFCD32239036

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.46

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

2.199

Distribution Coefficient, logD

1.959

Water Solubility, LogSw

-2.39

Polar Surface Area

63.212

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

7.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

SA53-0979 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)

Ion Channels Focused Library (26372 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with SA53-0979 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA53-0979?
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What is the minimum amount of SA53-0979 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA53-0979
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA53-0979
  • 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 SA53-0979 available by request