J105-0032 Screening compound: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

J105-0032 Screening compound: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
J105-0032 Screening compound: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J105-0032
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2'-(2-methoxyethyl)-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

J105-0032

Molecular Formula

C22H26N4O3S (C22 H26 N4 O3 S)

Compound Name

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

IUPAC name

N-(5-cyclopropyl-134-thiadiazol-2-yl)-2'-(2-methoxyethyl)-1'-oxo-2'4'-dihydro-1'H-spiro[cyclopentane-13'-isoquinoline]-4'-carboxamide

SMILES

COCCN(C1(CCCC1)C(C(Nc1nnc(C2CC2)s1)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C22H26N4O3S/c1-29-13-12-26-20(28)16-7-3-2-6-15(16)17(22(26)10-4-5-11-22)18(27)23-21-25-24-19(30-21)14-8-9-14/h2-3,6-7,14,17H,4-5,8-13H2,1H3,(H,23,25,27)/t17-/m1/s1

InChI Key

KISUOGKHOOFYAP-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD28558207

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.407

Distribution Coefficient, logD

2.737

Water Solubility, LogSw

-3.77

Polar Surface Area

71.476

Acid Dissociation Constant (pKa)

6.83

Base Dissociation Constant (pKb)

-2.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.50

J105-0032 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 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
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with J105-0032 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J105-0032?
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What is the minimum amount of J105-0032 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J105-0032
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J105-0032
  • 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 J105-0032 available by request