CM3852-6554 Screening compound: 1-[1'-(2-methoxyethyl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

CM3852-6554 Screening compound: 1-[1'-(2-methoxyethyl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
CM3852-6554 Screening compound: 1-[1'-(2-methoxyethyl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound CM3852-6554
1-[1'-(2-methoxyethyl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-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

CM3852-6554

Molecular Formula

C22H30N4O3 (C22 H30 N4 O3)

Compound Name

1-[1'-(2-methoxyethyl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

IUPAC name

1-[1'-(2-methoxyethyl)-45-dihydro-3H-spiro[14-benzoxazepine-24'-piperidin]-4-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

SMILES

Cc1nccn1CC(N1Cc(cccc2)c2OC2(CCN(CCOC)CC2)C1)=O

InChI

InChI=1S/C22H30N4O3/c1-18-23-9-12-25(18)16-21(27)26-15-19-5-3-4-6-20(19)29-22(17-26)7-10-24(11-8-22)13-14-28-2/h3-6,9,12H,7-8,10-11,13-17H2,1-2H3

InChI Key

DUPOYMLYVUGCMO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30465992

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.143

Distribution Coefficient, logD

-0.324

Water Solubility, LogSw

-1.90

Polar Surface Area

46.792

Acid Dissociation Constant (pKa)

18.56

Base Dissociation Constant (pKb)

8.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.54

CM3852-6554 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with CM3852-6554 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CM3852-6554?
Check Price and Availability of CM3852-6554, 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 CM3852-6554 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CM3852-6554
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CM3852-6554
  • 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 CM3852-6554 available by request