J105-0145 Screening compound: 2'-benzyl-1'-oxo-N-(2-phenylethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

J105-0145 Screening compound: 2'-benzyl-1'-oxo-N-(2-phenylethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
J105-0145 Screening compound: 2'-benzyl-1'-oxo-N-(2-phenylethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J105-0145
2'-benzyl-1'-oxo-N-(2-phenylethyl)-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

J105-0145

Molecular Formula

C29H30N2O2 (C29 H30 N2 O2)

Compound Name

2'-benzyl-1'-oxo-N-(2-phenylethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

IUPAC name

2'-benzyl-1'-oxo-N-(2-phenylethyl)-2'4'-dihydro-1'H-spiro[cyclopentane-13'-isoquinoline]-4'-carboxamide

SMILES

O=C(C(C1(CCCC1)N1Cc2ccccc2)c(cccc2)c2C1=O)NCCc1ccccc1

InChI

InChI=1S/C29H30N2O2/c32-27(30-20-17-22-11-3-1-4-12-22)26-24-15-7-8-16-25(24)28(33)31(29(26)18-9-10-19-29)21-23-13-5-2-6-14-23/h1-8,11-16,26H,9-10,17-21H2,(H,30,32)/t26-/m0/s1

InChI Key

FKUOMSZYHJFUEX-SANMLTNESA-N

MDL Number (MFCD)

MFCD28578327

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.57

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.928

Distribution Coefficient, logD

4.928

Water Solubility, LogSw

-4.80

Polar Surface Area

40.251

Acid Dissociation Constant (pKa)

13.14

Base Dissociation Constant (pKb)

-0.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.00

J105-0145 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 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

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with J105-0145 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J105-0145?
Check Price and Availability of J105-0145, 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 J105-0145 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J105-0145
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J105-0145
  • 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 J105-0145 available by request