S232-1913 Screening compound: 3-{[8-(1-ethyl-1H-pyrazole-3-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepin-1-yl]methyl}pyridine

S232-1913 Screening compound: 3-{[8-(1-ethyl-1H-pyrazole-3-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepin-1-yl]methyl}pyridine
S232-1913 Screening compound: 3-{[8-(1-ethyl-1H-pyrazole-3-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepin-1-yl]methyl}pyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S232-1913
3-{[8-(1-ethyl-1H-pyrazole-3-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepin-1-yl]methyl}pyridine

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

S232-1913

Molecular Formula

C20H27N5O2 (C20 H27 N5 O2)

Compound Name

3-{[8-(1-ethyl-1H-pyrazole-3-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepin-1-yl]methyl}pyridine

IUPAC name

3-{[(5aS9aS)-8-(1-ethyl-1H-pyrazole-3-carbonyl)-decahydropyrido[34-e][14]oxazepin-1-yl]methyl}pyridine

SMILES

CCn(cc1)nc1C(N1C[C@@H]2N(Cc3cnccc3)CCOC[C@@H]2CC1)=O

InChI

InChI=1S/C20H27N5O2/c1-2-25-9-6-18(22-25)20(26)24-8-5-17-15-27-11-10-23(19(17)14-24)13-16-4-3-7-21-12-16/h3-4,6-7,9,12,17,19H,2,5,8,10-11,13-15H2,1H3/t17-,19+/m1/s1

InChI Key

QSDIKRWAAPJQMJ-MJGOQNOKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.368

Distribution Coefficient, logD

0.361

Water Solubility, LogSw

-0.61

Polar Surface Area

52.377

Acid Dissociation Constant (pKa)

25.45

Base Dissociation Constant (pKb)

5.65

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.00

S232-1913 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S232-1913 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S232-1913?
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What is the minimum amount of S232-1913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S232-1913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S232-1913
  • 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 S232-1913 available by request