C096-0817 Screening compound: N-{2-[butyl(ethyl)amino]ethyl}-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C096-0817 Screening compound: N-{2-[butyl(ethyl)amino]ethyl}-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C096-0817 Screening compound: N-{2-[butyl(ethyl)amino]ethyl}-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-0817
N-{2-[butyl(ethyl)amino]ethyl}-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

C096-0817

Molecular Formula

C27H36FN3O3 (C27 H36 FN3 O3)

Compound Name

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

IUPAC name

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

SMILES

CCCCN(CC)CCNC(C(C(c(cc1)ccc1F)N1CCOC)c(cccc2)c2C1=O)=O

InChI

InChI=1S/C27H36FN3O3/c1-4-6-16-30(5-2)17-15-29-26(32)24-22-9-7-8-10-23(22)27(33)31(18-19-34-3)25(24)20-11-13-21(28)14-12-20/h7-14,24-25H,4-6,15-19H2,1-3H3,(H,29,32)

InChI Key

PROMUXVWVGRHOH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719495

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.6

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

3.645

Distribution Coefficient, logD

1.672

Water Solubility, LogSw

-3.75

Polar Surface Area

52.435

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

9.37

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

48.10

C096-0817 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C096-0817 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-0817?
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What is the minimum amount of C096-0817 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-0817
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-0817
  • 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 C096-0817 available by request