M459-3780 Screening compound: methyl 3-[2-({4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl}sulfanyl)acetamido]benzoate

M459-3780 Screening compound: methyl 3-[2-({4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl}sulfanyl)acetamido]benzoate
M459-3780 Screening compound: methyl 3-[2-({4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl}sulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound M459-3780
methyl 3-[2-({4-[4-(2,5-dimethylphenyl)piperazin-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

M459-3780

Molecular Formula

C26H29N5O3S (C26 H29 N5 O3 S)

Compound Name

methyl 3-[2-({4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl}sulfanyl)acetamido]benzoate

IUPAC name

methyl 3-[2-({4-[4-(25-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl}sulfanyl)acetamido]benzoate

SMILES

Cc1cc(N(CC2)CCN2c2ccnc(SCC(Nc3cc(C(OC)=O)ccc3)=O)n2)c(C)cc1

InChI

InChI=1S/C26H29N5O3S/c1-18-7-8-19(2)22(15-18)30-11-13-31(14-12-30)23-9-10-27-26(29-23)35-17-24(32)28-21-6-4-5-20(16-21)25(33)34-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,32)

InChI Key

MLWYIWGCPPTEHN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27542617

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.884

Distribution Coefficient, logD

5.884

Water Solubility, LogSw

-5.47

Polar Surface Area

67.891

Acid Dissociation Constant (pKa)

12.25

Base Dissociation Constant (pKb)

5.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

M459-3780 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with M459-3780 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M459-3780?
Check Price and Availability of M459-3780, 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 M459-3780 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M459-3780
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M459-3780
  • 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 M459-3780 available by request