S232-2428 Screening compound: 2-ethyl-1-{1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}butan-1-one

S232-2428 Screening compound: 2-ethyl-1-{1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}butan-1-one
S232-2428 Screening compound: 2-ethyl-1-{1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S232-2428
2-ethyl-1-{1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}butan-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

S232-2428

Molecular Formula

C20H31N3O2 (C20 H31 N3 O2)

Compound Name

2-ethyl-1-{1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}butan-1-one

IUPAC name

1-[(5aS9aS)-1-[(pyridin-3-yl)methyl]-decahydropyrido[34-e][14]oxazepin-8-yl]-2-ethylbutan-1-one

SMILES

CCC(CC)C(N1C[C@@H]2N(Cc3cnccc3)CCOC[C@@H]2CC1)=O

InChI

InChI=1S/C20H31N3O2/c1-3-17(4-2)20(24)23-9-7-18-15-25-11-10-22(19(18)14-23)13-16-6-5-8-21-12-16/h5-6,8,12,17-19H,3-4,7,9-11,13-15H2,1-2H3/t18-,19+/m1/s1

InChI Key

NKWXYIRQWUMEBI-MOPGFXCFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.967

Distribution Coefficient, logD

1.942

Water Solubility, LogSw

-1.61

Polar Surface Area

38.263

Acid Dissociation Constant (pKa)

23.62

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

70.00

S232-2428 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S232-2428 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S232-2428?
Check Price and Availability of S232-2428, 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 S232-2428 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S232-2428
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S232-2428
  • 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 S232-2428 available by request