S530-0077 Screening compound: 1'-methyl-4-[(4-methylphenoxy)acetyl]-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

S530-0077 Screening compound: 1'-methyl-4-[(4-methylphenoxy)acetyl]-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]
S530-0077 Screening compound: 1'-methyl-4-[(4-methylphenoxy)acetyl]-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine] alternative view

Chemical Structure Depiction of ChemDiv screening compound S530-0077
1'-methyl-4-[(4-methylphenoxy)acetyl]-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

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

S530-0077

Molecular Formula

C23H28N2O3 (C23 H28 N2 O3)

Compound Name

1'-methyl-4-[(4-methylphenoxy)acetyl]-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

IUPAC name

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

SMILES

Cc(cc1)ccc1OCC(N1Cc(cccc2)c2OC2(CCN(C)CC2)C1)=O

InChI

InChI=1S/C23H28N2O3/c1-18-7-9-20(10-8-18)27-16-22(26)25-15-19-5-3-4-6-21(19)28-23(17-25)11-13-24(2)14-12-23/h3-10H,11-17H2,1-2H3

InChI Key

DCQWGQHVDQNMSH-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.49

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

2.933

Distribution Coefficient, logD

0.651

Water Solubility, LogSw

-3.31

Polar Surface Area

33.077

Acid Dissociation Constant (pKa)

24.65

Base Dissociation Constant (pKb)

9.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.48

S530-0077 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

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

PI3K-Targeted Library (17255 compounds)

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

Protein-Protein Interaction Library (218420 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:
  • Cancer
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Targets:
  • Kinases
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S530-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S530-0077?
Check Price and Availability of S530-0077, 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 S530-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S530-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S530-0077
  • 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 S530-0077 available by request