CM4613-6053 Screening compound: 3-benzyl-4-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

CM4613-6053 Screening compound: 3-benzyl-4-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CM4613-6053 Screening compound: 3-benzyl-4-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound CM4613-6053
3-benzyl-4-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-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

CM4613-6053

Molecular Formula

C22H26N4O2 (C22 H26 N4 O2)

Compound Name

3-benzyl-4-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

IUPAC name

3-benzyl-4-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-1-methyl-45-dihydro-1H-124-triazol-5-one

SMILES

CN1N=C(Cc2ccccc2)N(C2CCN(Cc(cc3)ccc3O)CC2)C1=O

InChI

InChI=1S/C22H26N4O2/c1-24-22(28)26(21(23-24)15-17-5-3-2-4-6-17)19-11-13-25(14-12-19)16-18-7-9-20(27)10-8-18/h2-10,19,27H,11-16H2,1H3

InChI Key

MVNVYZLMNDEDOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30459241

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.056

Distribution Coefficient, logD

2.331

Water Solubility, LogSw

-3.04

Polar Surface Area

52.331

Acid Dissociation Constant (pKa)

9.96

Base Dissociation Constant (pKb)

8.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.36

CM4613-6053 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with CM4613-6053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CM4613-6053?
Check Price and Availability of CM4613-6053, 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 CM4613-6053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CM4613-6053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CM4613-6053
  • 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 CM4613-6053 available by request