J105-0014 Screening compound: 2'-ISOBUTYL-N-[5-(METHOXYMETHYL)-1,3,4-THIADIAZOL-2-YL]-1'-OXO-1',4'-DIHYDRO-2'H-SPIRO[CYCLOPENTANE-1,3'-ISOQUINOLINE]-4'-CARBOXAMIDE

J105-0014 Screening compound: 2'-ISOBUTYL-N-[5-(METHOXYMETHYL)-1,3,4-THIADIAZOL-2-YL]-1'-OXO-1',4'-DIHYDRO-2'H-SPIRO[CYCLOPENTANE-1,3'-ISOQUINOLINE]-4'-CARBOXAMIDE
J105-0014 Screening compound: 2'-ISOBUTYL-N-[5-(METHOXYMETHYL)-1,3,4-THIADIAZOL-2-YL]-1'-OXO-1',4'-DIHYDRO-2'H-SPIRO[CYCLOPENTANE-1,3'-ISOQUINOLINE]-4'-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound J105-0014
2'-ISOBUTYL-N-[5-(METHOXYMETHYL)-1,3,4-THIADIAZOL-2-YL]-1'-OXO-1',4'-DIHYDRO-2'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

J105-0014

Molecular Formula

C22H28N4O3S (C22 H28 N4 O3 S)

Compound Name

2'-ISOBUTYL-N-[5-(METHOXYMETHYL)-1,3,4-THIADIAZOL-2-YL]-1'-OXO-1',4'-DIHYDRO-2'H-SPIRO[CYCLOPENTANE-1,3'-ISOQUINOLINE]-4'-CARBOXAMIDE

IUPAC name

n/a

SMILES

CC(C)CN(C1(CCCC1)C(C(Nc1nnc(COC)s1)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C22H28N4O3S/c1-14(2)12-26-20(28)16-9-5-4-8-15(16)18(22(26)10-6-7-11-22)19(27)23-21-25-24-17(30-21)13-29-3/h4-5,8-9,14,18H,6-7,10-13H2,1-3H3,(H,23,25,27)/t18-/m1/s1

InChI Key

RMHPHUKKIJHYLL-GOSISDBHSA-N

MDL Number (MFCD)

MFCD28558187

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.56

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

3.821

Distribution Coefficient, logD

3.119

Water Solubility, LogSw

-3.97

Polar Surface Area

71.823

Acid Dissociation Constant (pKa)

6.79

Base Dissociation Constant (pKb)

-1.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.50

J105-0014 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)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with J105-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J105-0014?
Check Price and Availability of J105-0014, 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 J105-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J105-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J105-0014
  • 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 J105-0014 available by request