CM4572-7489 Screening compound: 2-[4,4-difluoro-1-(oxane-4-carbonyl)pyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

CM4572-7489 Screening compound: 2-[4,4-difluoro-1-(oxane-4-carbonyl)pyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
CM4572-7489 Screening compound: 2-[4,4-difluoro-1-(oxane-4-carbonyl)pyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound CM4572-7489
2-[4,4-difluoro-1-(oxane-4-carbonyl)pyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

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

CM4572-7489

Molecular Formula

C20H24F2N2O3 (C20 H24 F2 N2 O3)

Compound Name

2-[4,4-difluoro-1-(oxane-4-carbonyl)pyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-[(2S)-44-difluoro-1-(oxane-4-carbonyl)pyrrolidine-2-carbonyl]-1234-tetrahydroisoquinoline

SMILES

O=C([C@H](CC(C1)(F)F)N1C(C1CCOCC1)=O)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C20H24F2N2O3/c21-20(22)11-17(24(13-20)18(25)15-6-9-27-10-7-15)19(26)23-8-5-14-3-1-2-4-16(14)12-23/h1-4,15,17H,5-13H2/t17-/m1/s1

InChI Key

JWIMAFATTUDSDG-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.364

Distribution Coefficient, logD

2.364

Water Solubility, LogSw

-2.53

Polar Surface Area

41.291

Acid Dissociation Constant (pKa)

20.92

Base Dissociation Constant (pKb)

-3.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

CM4572-7489 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with CM4572-7489 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CM4572-7489?
Check Price and Availability of CM4572-7489, 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 CM4572-7489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CM4572-7489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CM4572-7489
  • 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 CM4572-7489 available by request