S535-0433 Screening compound: 1-{4-[(morpholin-4-yl)methyl]azepan-1-yl}-4-phenylbutan-1-one

S535-0433 Screening compound: 1-{4-[(morpholin-4-yl)methyl]azepan-1-yl}-4-phenylbutan-1-one
S535-0433 Screening compound: 1-{4-[(morpholin-4-yl)methyl]azepan-1-yl}-4-phenylbutan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S535-0433
1-{4-[(morpholin-4-yl)methyl]azepan-1-yl}-4-phenylbutan-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

S535-0433

Molecular Formula

C21H32N2O2 (C21 H32 N2 O2)

Compound Name

1-{4-[(morpholin-4-yl)methyl]azepan-1-yl}-4-phenylbutan-1-one

IUPAC name

1-{4-[(morpholin-4-yl)methyl]azepan-1-yl}-4-phenylbutan-1-one

SMILES

O=C(CCCc1ccccc1)N1CCC(CN2CCOCC2)CCC1

InChI

InChI=1S/C21H32N2O2/c24-21(10-4-8-19-6-2-1-3-7-19)23-12-5-9-20(11-13-23)18-22-14-16-25-17-15-22/h1-3,6-7,20H,4-5,8-18H2/t20-/m1/s1

InChI Key

RMJXOESUUNMILU-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD31977752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.019

Distribution Coefficient, logD

2.574

Water Solubility, LogSw

-3.26

Polar Surface Area

28.331

Acid Dissociation Constant (pKa)

22.47

Base Dissociation Constant (pKb)

7.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S535-0433 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S535-0433 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S535-0433?
Check Price and Availability of S535-0433, 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 S535-0433 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S535-0433
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S535-0433
  • 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 S535-0433 available by request