C096-0808 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C096-0808 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C096-0808 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0808
N-{3-[benzyl(ethyl)amino]propyl}-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

C096-0808

Molecular Formula

C31H36FN3O3 (C31 H36 FN3 O3)

Compound Name

N-{3-[benzyl(ethyl)amino]propyl}-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

IUPAC name

N-{3-[benzyl(ethyl)amino]propyl}-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

CCN(CCCNC(C(C(c(cc1)ccc1F)N1CCOC)c(cccc2)c2C1=O)=O)Cc1ccccc1

InChI

InChI=1S/C31H36FN3O3/c1-3-34(22-23-10-5-4-6-11-23)19-9-18-33-30(36)28-26-12-7-8-13-27(26)31(37)35(20-21-38-2)29(28)24-14-16-25(32)17-15-24/h4-8,10-17,28-29H,3,9,18-22H2,1-2H3,(H,33,36)

InChI Key

GUOUPJRUUYCXRS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719491

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.957

Distribution Coefficient, logD

2.310

Water Solubility, LogSw

-3.88

Polar Surface Area

52.185

Acid Dissociation Constant (pKa)

12.44

Base Dissociation Constant (pKb)

9.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.50

C096-0808 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS targets activity set (6557 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 C096-0808 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0808?
Check Price and Availability of C096-0808, 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 C096-0808 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0808
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0808
  • 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 C096-0808 available by request