Y040-6505 Screening compound: 2'-(butan-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

Y040-6505 Screening compound: 2'-(butan-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
Y040-6505 Screening compound: 2'-(butan-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-6505
2'-(butan-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

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

Y040-6505

Molecular Formula

C18H23NO3 (C18 H23 NO3)

Compound Name

2'-(butan-2-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

IUPAC name

2'-(butan-2-yl)-1'-oxo-2'4'-dihydro-1'H-spiro[cyclopentane-13'-isoquinoline]-4'-carboxylic acid

SMILES

CCC(C)N(C1(CCCC1)C(C(O)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C18H23NO3/c1-3-12(2)19-16(20)14-9-5-4-8-13(14)15(17(21)22)18(19)10-6-7-11-18/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H,21,22)

InChI Key

KUMXRUUTBNJLKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16630635

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

301.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.989

Distribution Coefficient, logD

0.271

Water Solubility, LogSw

-3.31

Polar Surface Area

43.981

Acid Dissociation Constant (pKa)

4.68

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.60

Y040-6505 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

STING Agonist Library (5895 compounds)

Soluble Diversity Library (15920 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with Y040-6505 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-6505?
Check Price and Availability of Y040-6505, 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 Y040-6505 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-6505
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-6505
  • 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 Y040-6505 available by request