M459-5413 Screening compound: 2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}-N-(3-phenylpropyl)acetamide

M459-5413 Screening compound: 2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}-N-(3-phenylpropyl)acetamide
M459-5413 Screening compound: 2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}-N-(3-phenylpropyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M459-5413
2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}-N-(3-phenylpropyl)acetamide

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

M459-5413

Molecular Formula

C27H32N4OS (C27 H32 N4 OS)

Compound Name

2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}-N-(3-phenylpropyl)acetamide

IUPAC name

2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}-N-(3-phenylpropyl)acetamide

SMILES

O=C(CSc1nc(N2CCC(Cc3ccccc3)CC2)ccn1)NCCCc1ccccc1

InChI

InChI=1S/C27H32N4OS/c32-26(28-16-7-12-22-8-3-1-4-9-22)21-33-27-29-17-13-25(30-27)31-18-14-24(15-19-31)20-23-10-5-2-6-11-23/h1-6,8-11,13,17,24H,7,12,14-16,18-21H2,(H,28,32)

InChI Key

HOFLEEHCHGYXOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27542691

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.64

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.223

Distribution Coefficient, logD

6.223

Water Solubility, LogSw

-5.86

Polar Surface Area

44.650

Acid Dissociation Constant (pKa)

15.04

Base Dissociation Constant (pKb)

3.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.00

M459-5413 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Anti-HIV1 Library (19540 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Phosphatases

References: we are preparing a list of scientific research reports with M459-5413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M459-5413?
Check Price and Availability of M459-5413, 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 M459-5413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M459-5413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M459-5413
  • 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 M459-5413 available by request