SA53-0536 Screening compound: 1-[4-(2-methoxyacetyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

SA53-0536 Screening compound: 1-[4-(2-methoxyacetyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SA53-0536 Screening compound: 1-[4-(2-methoxyacetyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SA53-0536
1-[4-(2-methoxyacetyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-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

SA53-0536

Molecular Formula

C15H25N5O3 (C15 H25 N5 O3)

Compound Name

1-[4-(2-methoxyacetyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

IUPAC name

1-[4-(2-methoxyacetyl)-2-(3-methyl-1H-124-triazol-5-yl)-14-diazepan-1-yl]-2-methylpropan-1-one

SMILES

CC(C)C(N(CCCN(C1)C(COC)=O)C1c1nc(C)n[nH]1)=O

InChI

InChI=1S/C15H25N5O3/c1-10(2)15(22)20-7-5-6-19(13(21)9-23-4)8-12(20)14-16-11(3)17-18-14/h10,12H,5-9H2,1-4H3,(H,16,17,18)/t12-/m0/s1

InChI Key

XCESDJYNGSIEAO-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD32238504

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.302

Distribution Coefficient, logD

-0.302

Water Solubility, LogSw

-0.75

Polar Surface Area

75.139

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

2.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

73.33

SA53-0536 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

CORONAVIRUS Library (20774 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with SA53-0536 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA53-0536?
Check Price and Availability of SA53-0536, 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 SA53-0536 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA53-0536
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA53-0536
  • 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 SA53-0536 available by request