SA53-1358 Screening compound: N-(2-chloro-4-methylphenyl)-4-isobutyryl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane-1-carboxamide

SA53-1358 Screening compound: N-(2-chloro-4-methylphenyl)-4-isobutyryl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane-1-carboxamide
SA53-1358 Screening compound: N-(2-chloro-4-methylphenyl)-4-isobutyryl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SA53-1358
N-(2-chloro-4-methylphenyl)-4-isobutyryl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane-1-carboxamide

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

SA53-1358

Molecular Formula

C20H27ClN6O2 (C20 H27 ClN6 O2)

Compound Name

N-(2-chloro-4-methylphenyl)-4-isobutyryl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepane-1-carboxamide

IUPAC name

N-(2-chloro-4-methylphenyl)-3-(3-methyl-1H-124-triazol-5-yl)-4-(2-methylpropanoyl)-14-diazepane-1-carboxamide

SMILES

CC(C)C(N(CCCN(C1)C(Nc(ccc(C)c2)c2Cl)=O)C1c1nc(C)n[nH]1)=O

InChI

InChI=1S/C20H27ClN6O2/c1-12(2)19(28)27-9-5-8-26(11-17(27)18-22-14(4)24-25-18)20(29)23-16-7-6-13(3)10-15(16)21/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,23,29)(H,22,24,25)/t17-/m0/s1

InChI Key

HGIBXPWHYOZVOV-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD32238826

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.019

Distribution Coefficient, logD

3.019

Water Solubility, LogSw

-3.45

Polar Surface Area

75.094

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

1.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

SA53-1358 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 SA53-1358 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA53-1358?
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What is the minimum amount of SA53-1358 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA53-1358
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA53-1358
  • 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 SA53-1358 available by request