SA53-0261 Screening compound: 1-benzyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-4-(pyridine-2-carbonyl)-1,4-diazepane

SA53-0261 Screening compound: 1-benzyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-4-(pyridine-2-carbonyl)-1,4-diazepane
SA53-0261 Screening compound: 1-benzyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-4-(pyridine-2-carbonyl)-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound SA53-0261
1-benzyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-4-(pyridine-2-carbonyl)-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

SA53-0261

Molecular Formula

C21H24N6O (C21 H24 N6 O)

Compound Name

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

IUPAC name

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

SMILES

Cc1n[nH]c(C(C2)N(Cc3ccccc3)CCCN2C(c2ncccc2)=O)n1

InChI

InChI=1S/C21H24N6O/c1-16-23-20(25-24-16)19-15-27(21(28)18-10-5-6-11-22-18)13-7-12-26(19)14-17-8-3-2-4-9-17/h2-6,8-11,19H,7,12-15H2,1H3,(H,23,24,25)/t19-/m0/s1

InChI Key

GTCKLDCIHJYICS-IBGZPJMESA-N

MDL Number (MFCD)

MFCD32238962

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.734

Distribution Coefficient, logD

1.732

Water Solubility, LogSw

-1.99

Polar Surface Area

62.997

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

4.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

SA53-0261 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)

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
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with SA53-0261 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA53-0261?
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What is the minimum amount of SA53-0261 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA53-0261
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA53-0261
  • 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 SA53-0261 available by request