J105-0016 Screening compound: 2'-(2-methylpropyl)-4'-(thiomorpholine-4-carbonyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-one

J105-0016 Screening compound: 2'-(2-methylpropyl)-4'-(thiomorpholine-4-carbonyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-one
J105-0016 Screening compound: 2'-(2-methylpropyl)-4'-(thiomorpholine-4-carbonyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J105-0016
2'-(2-methylpropyl)-4'-(thiomorpholine-4-carbonyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-one

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

J105-0016

Molecular Formula

C22H30N2O2S (C22 H30 N2 O2 S)

Compound Name

2'-(2-methylpropyl)-4'-(thiomorpholine-4-carbonyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-one

IUPAC name

2'-(2-methylpropyl)-4'-(thiomorpholine-4-carbonyl)-2'4'-dihydro-1'H-spiro[cyclopentane-13'-isoquinolin]-1'-one

SMILES

CC(C)CN(C1(CCCC1)C(C(N1CCSCC1)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C22H30N2O2S/c1-16(2)15-24-20(25)18-8-4-3-7-17(18)19(22(24)9-5-6-10-22)21(26)23-11-13-27-14-12-23/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3/t19-/m1/s1

InChI Key

QJJOMYKZUGIMEB-LJQANCHMSA-N

MDL Number (MFCD)

MFCD20757191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.649

Distribution Coefficient, logD

3.649

Water Solubility, LogSw

-3.91

Polar Surface Area

32.916

Acid Dissociation Constant (pKa)

13.66

Base Dissociation Constant (pKb)

-1.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.60

J105-0016 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

GPCR Targeted Library (31838 compounds)

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

Therapeutical areas:
  • Cardiovascular
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with J105-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J105-0016?
Check Price and Availability of J105-0016, 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 J105-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J105-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J105-0016
  • 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 J105-0016 available by request