J104-0064 Screening compound: 2'-(2-methoxyethyl)-1'-oxo-N-(1,3,4-thiadiazol-2-yl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

J104-0064 Screening compound: 2'-(2-methoxyethyl)-1'-oxo-N-(1,3,4-thiadiazol-2-yl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
J104-0064 Screening compound: 2'-(2-methoxyethyl)-1'-oxo-N-(1,3,4-thiadiazol-2-yl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J104-0064
2'-(2-methoxyethyl)-1'-oxo-N-(1,3,4-thiadiazol-2-yl)-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

J104-0064

Molecular Formula

C20H24N4O3S (C20 H24 N4 O3 S)

Compound Name

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

IUPAC name

2'-(2-methoxyethyl)-1'-oxo-N-(134-thiadiazol-2-yl)-2'4'-dihydro-1'H-spiro[cyclohexane-13'-isoquinoline]-4'-carboxamide

SMILES

COCCN(C1(CCCCC1)C(C(Nc1nncs1)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C20H24N4O3S/c1-27-12-11-24-18(26)15-8-4-3-7-14(15)16(20(24)9-5-2-6-10-20)17(25)22-19-23-21-13-28-19/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3,(H,22,23,25)/t16-/m1/s1

InChI Key

KUZNEHJOFYWZEN-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD28557876

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.639

Distribution Coefficient, logD

2.512

Water Solubility, LogSw

-3.40

Polar Surface Area

70.889

Acid Dissociation Constant (pKa)

7.87

Base Dissociation Constant (pKb)

-2.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

J104-0064 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Antibacterial Compounds Library (13827 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
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with J104-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J104-0064?
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What is the minimum amount of J104-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J104-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J104-0064
  • 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 J104-0064 available by request