M459-3805 Screening compound: ethyl 4-(2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

M459-3805 Screening compound: ethyl 4-(2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate
M459-3805 Screening compound: ethyl 4-(2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound M459-3805
ethyl 4-(2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

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

M459-3805

Molecular Formula

C27H30N4O3S (C27 H30 N4 O3 S)

Compound Name

ethyl 4-(2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc1nc(N2CCC(Cc3ccccc3)CC2)ccn1)=O)=O

InChI

InChI=1S/C27H30N4O3S/c1-2-34-26(33)22-8-10-23(11-9-22)29-25(32)19-35-27-28-15-12-24(30-27)31-16-13-21(14-17-31)18-20-6-4-3-5-7-20/h3-12,15,21H,2,13-14,16-19H2,1H3,(H,29,32)

InChI Key

VSKPYQHQMLBXHI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27542620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.391

Distribution Coefficient, logD

6.391

Water Solubility, LogSw

-5.83

Polar Surface Area

64.240

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

1.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

M459-3805 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with M459-3805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M459-3805?
Check Price and Availability of M459-3805, 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 M459-3805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M459-3805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M459-3805
  • 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 M459-3805 available by request