J105-0090 Screening compound: 2'-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

J105-0090 Screening compound: 2'-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
J105-0090 Screening compound: 2'-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J105-0090
2'-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-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

J105-0090

Molecular Formula

C26H32N2O4 (C26 H32 N2 O4)

Compound Name

2'-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

IUPAC name

2'-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1'-oxo-2'4'-dihydro-1'H-spiro[cyclopentane-13'-isoquinoline]-4'-carboxamide

SMILES

COCCN(C1(CCCC1)C(C(NCCc(cc1)ccc1OC)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C26H32N2O4/c1-31-18-17-28-25(30)22-8-4-3-7-21(22)23(26(28)14-5-6-15-26)24(29)27-16-13-19-9-11-20(32-2)12-10-19/h3-4,7-12,23H,5-6,13-18H2,1-2H3,(H,27,29)/t23-/m0/s1

InChI Key

VCYSTGGHACEHST-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD18193078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.130

Distribution Coefficient, logD

3.130

Water Solubility, LogSw

-3.51

Polar Surface Area

56.387

Acid Dissociation Constant (pKa)

13.14

Base Dissociation Constant (pKb)

-0.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

J105-0090 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J105-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J105-0090?
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What is the minimum amount of J105-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J105-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J105-0090
  • 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 J105-0090 available by request