4485-0837 Screening compound: 4,4-bis(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-one

4485-0837 Screening compound: 4,4-bis(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-one
4485-0837 Screening compound: 4,4-bis(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4485-0837
4,4-bis(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-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

4485-0837

Molecular Formula

C23H21NO (C23 H21 NO)

Compound Name

4,4-bis(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-one

IUPAC name

44-bis(4-methylphenyl)-1234-tetrahydroisoquinolin-3-one

SMILES

Cc1ccc(C(c2ccc(C)cc2)(c2c(CN3)cccc2)C3=O)cc1

InChI

InChI=1S/C23H21NO/c1-16-7-11-19(12-8-16)23(20-13-9-17(2)10-14-20)21-6-4-3-5-18(21)15-24-22(23)25/h3-14H,15H2,1-2H3,(H,24,25)

InChI Key

WFKIVFGLFJMMGG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01560056

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.43

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.595

Distribution Coefficient, logD

5.595

Water Solubility, LogSw

-5.51

Polar Surface Area

24.627

Acid Dissociation Constant (pKa)

11.17

Base Dissociation Constant (pKb)

-3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

4485-0837 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4485-0837 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4485-0837?
Check Price and Availability of 4485-0837, 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 4485-0837 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4485-0837
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4485-0837
  • 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 4485-0837 available by request