M046-0534 Screening compound: 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-({1-[(4-methylphenyl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-yl}sulfanyl)ethan-1-one

M046-0534 Screening compound: 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-({1-[(4-methylphenyl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-yl}sulfanyl)ethan-1-one
M046-0534 Screening compound: 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-({1-[(4-methylphenyl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-yl}sulfanyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound M046-0534
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-({1-[(4-methylphenyl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-yl}sulfanyl)ethan-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

M046-0534

Molecular Formula

C28H30N4O2S (C28 H30 N4 O2 S)

Compound Name

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-({1-[(4-methylphenyl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-yl}sulfanyl)ethan-1-one

IUPAC name

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-({1-[(4-methylphenyl)methyl]-1H-pyrrolo[32-c]pyridin-4-yl}sulfanyl)ethan-1-one

SMILES

Cc1ccc(Cn(cc2)c3c2c(SCC(N(CC2)CCN2c(cc2)ccc2OC)=O)ncc3)cc1

InChI

InChI=1S/C28H30N4O2S/c1-21-3-5-22(6-4-21)19-32-14-12-25-26(32)11-13-29-28(25)35-20-27(33)31-17-15-30(16-18-31)23-7-9-24(34-2)10-8-23/h3-14H,15-20H2,1-2H3

InChI Key

UBIKDYMQKVZZBV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15139426

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.64

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.744

Distribution Coefficient, logD

4.649

Water Solubility, LogSw

-4.51

Polar Surface Area

38.182

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

6.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

M046-0534 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with M046-0534 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M046-0534?
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What is the minimum amount of M046-0534 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M046-0534
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M046-0534
  • 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 M046-0534 available by request