J104-0007 Screening compound: 2'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

J104-0007 Screening compound: 2'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
J104-0007 Screening compound: 2'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J104-0007
2'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-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

J104-0007

Molecular Formula

C22H27N3O3S (C22 H27 N3 O3 S)

Compound Name

2'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

IUPAC name

2'-(2-methoxyethyl)-N-(4-methyl-13-thiazol-2-yl)-1'-oxo-2'4'-dihydro-1'H-spiro[cyclohexane-13'-isoquinoline]-4'-carboxamide

SMILES

Cc1csc(NC(C(C2(CCCCC2)N2CCOC)c(cccc3)c3C2=O)=O)n1

InChI

InChI=1S/C22H27N3O3S/c1-15-14-29-21(23-15)24-19(26)18-16-8-4-5-9-17(16)20(27)25(12-13-28-2)22(18)10-6-3-7-11-22/h4-5,8-9,14,18H,3,6-7,10-13H2,1-2H3,(H,23,24,26)/t18-/m1/s1

InChI Key

STWCOISXWSGZSW-GOSISDBHSA-N

MDL Number (MFCD)

MFCD24858644

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.694

Distribution Coefficient, logD

3.526

Water Solubility, LogSw

-3.80

Polar Surface Area

57.166

Acid Dissociation Constant (pKa)

7.72

Base Dissociation Constant (pKb)

1.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

J104-0007 in Drug Discovery

Included in Screening Libraries

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 J104-0007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J104-0007?
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What is the minimum amount of J104-0007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J104-0007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J104-0007
  • 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 J104-0007 available by request