S530-0114 Screening compound: 4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

S530-0114 Screening compound: 4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]
S530-0114 Screening compound: 4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine] alternative view

Chemical Structure Depiction of ChemDiv screening compound S530-0114
4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1'-methyl-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

S530-0114

Molecular Formula

C20H26N4O2 (C20 H26 N4 O2)

Compound Name

4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

IUPAC name

4-(1-ethyl-1H-pyrazole-5-carbonyl)-1'-methyl-45-dihydro-3H-spiro[14-benzoxazepine-24'-piperidine]

SMILES

CCn1nccc1C(N1Cc(cccc2)c2OC2(CCN(C)CC2)C1)=O

InChI

InChI=1S/C20H26N4O2/c1-3-24-17(8-11-21-24)19(25)23-14-16-6-4-5-7-18(16)26-20(15-23)9-12-22(2)13-10-20/h4-8,11H,3,9-10,12-15H2,1-2H3

InChI Key

ZNRUVACWXQWERM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29008392

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.635

Distribution Coefficient, logD

-0.646

Water Solubility, LogSw

-1.97

Polar Surface Area

39.194

Acid Dissociation Constant (pKa)

27.19

Base Dissociation Constant (pKb)

9.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S530-0114 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • 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 S530-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S530-0114?
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What is the minimum amount of S530-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S530-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S530-0114
  • 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 S530-0114 available by request