C096-0727 Screening compound: N-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C096-0727 Screening compound: N-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C096-0727 Screening compound: N-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0727
N-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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

C096-0727

Molecular Formula

C26H24BrFN2O3 (C26 H24 BrFN2 O3)

Compound Name

N-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

IUPAC name

N-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

Cc(cc(cc1)Br)c1NC(C(C(c(cc1)ccc1F)N1CCOC)c(cccc2)c2C1=O)=O

InChI

InChI=1S/C26H24BrFN2O3/c1-16-15-18(27)9-12-22(16)29-25(31)23-20-5-3-4-6-21(20)26(32)30(13-14-33-2)24(23)17-7-10-19(28)11-8-17/h3-12,15,23-24H,13-14H2,1-2H3,(H,29,31)

InChI Key

DLTQAMVVKTWOMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719456

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

511.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.058

Distribution Coefficient, logD

5.048

Water Solubility, LogSw

-4.59

Polar Surface Area

46.637

Acid Dissociation Constant (pKa)

9.03

Base Dissociation Constant (pKb)

-1.07

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

23.10

C096-0727 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C096-0727 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0727?
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What is the minimum amount of C096-0727 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0727
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0727
  • 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 C096-0727 available by request