J104-0021 Screening compound: methyl 3-({1'-oxo-2'-phenyl-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinolin]-4'-yl}formamido)propanoate

J104-0021 Screening compound: methyl 3-({1'-oxo-2'-phenyl-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinolin]-4'-yl}formamido)propanoate
J104-0021 Screening compound: methyl 3-({1'-oxo-2'-phenyl-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinolin]-4'-yl}formamido)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J104-0021
methyl 3-({1'-oxo-2'-phenyl-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinolin]-4'-yl}formamido)propanoate

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

J104-0021

Molecular Formula

C25H28N2O4 (C25 H28 N2 O4)

Compound Name

methyl 3-({1'-oxo-2'-phenyl-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinolin]-4'-yl}formamido)propanoate

IUPAC name

methyl 3-({1'-oxo-2'-phenyl-2'4'-dihydro-1'H-spiro[cyclohexane-13'-isoquinolin]-4'-yl}formamido)propanoate

SMILES

COC(CCNC(C(C1(CCCCC1)N1c2ccccc2)c(cccc2)c2C1=O)=O)=O

InChI

InChI=1S/C25H28N2O4/c1-31-21(28)14-17-26-23(29)22-19-12-6-7-13-20(19)24(30)27(18-10-4-2-5-11-18)25(22)15-8-3-9-16-25/h2,4-7,10-13,22H,3,8-9,14-17H2,1H3,(H,26,29)/t22-/m0/s1

InChI Key

JRKFRUSCTASLEA-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD18160542

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.959

Distribution Coefficient, logD

2.959

Water Solubility, LogSw

-3.49

Polar Surface Area

60.124

Acid Dissociation Constant (pKa)

13.25

Base Dissociation Constant (pKb)

-1.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

J104-0021 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 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
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with J104-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J104-0021?
Check Price and Availability of J104-0021, 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 J104-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J104-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J104-0021
  • 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 J104-0021 available by request