J105-0001 Screening compound: 2'-butyl-1'-oxo-N-(1,3,4-thiadiazol-2-yl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

J105-0001 Screening compound: 2'-butyl-1'-oxo-N-(1,3,4-thiadiazol-2-yl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
J105-0001 Screening compound: 2'-butyl-1'-oxo-N-(1,3,4-thiadiazol-2-yl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J105-0001
2'-butyl-1'-oxo-N-(1,3,4-thiadiazol-2-yl)-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

J105-0001

Molecular Formula

C20H24N4O2S (C20 H24 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCN(C1(CCCC1)C(C(Nc1nncs1)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C20H24N4O2S/c1-2-3-12-24-18(26)15-9-5-4-8-14(15)16(20(24)10-6-7-11-20)17(25)22-19-23-21-13-27-19/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,22,23,25)/t16-/m1/s1

InChI Key

CNLCXWQVNAVRBI-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD28558183

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.5

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

3.580

Distribution Coefficient, logD

3.453

Water Solubility, LogSw

-3.72

Polar Surface Area

62.913

Acid Dissociation Constant (pKa)

7.87

Base Dissociation Constant (pKb)

-1.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

J105-0001 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with J105-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J105-0001?
Check Price and Availability of J105-0001, 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 J105-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J105-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J105-0001
  • 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 J105-0001 available by request