S232-1978 Screening compound: [(5aS,9aS)-1-(4-pyridylmethyl)octahydropyrido[3,4-e][1,4]oxazepin-8(1H)-yl](5-methyl-2-thienyl)methanone

S232-1978 Screening compound: [(5aS,9aS)-1-(4-pyridylmethyl)octahydropyrido[3,4-e][1,4]oxazepin-8(1H)-yl](5-methyl-2-thienyl)methanone
S232-1978 Screening compound: [(5aS,9aS)-1-(4-pyridylmethyl)octahydropyrido[3,4-e][1,4]oxazepin-8(1H)-yl](5-methyl-2-thienyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S232-1978
[(5aS,9aS)-1-(4-pyridylmethyl)octahydropyrido[3,4-e][1,4]oxazepin-8(1H)-yl](5-methyl-2-thienyl)methanone

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

S232-1978

Molecular Formula

C20H25N3O2S (C20 H25 N3 O2 S)

Compound Name

[(5aS,9aS)-1-(4-pyridylmethyl)octahydropyrido[3,4-e][1,4]oxazepin-8(1H)-yl](5-methyl-2-thienyl)methanone

IUPAC name

4-{[(5aS9aS)-8-(5-methylthiophene-2-carbonyl)-decahydropyrido[34-e][14]oxazepin-1-yl]methyl}pyridine

SMILES

Cc1ccc(C(N2C[C@@H]3N(Cc4ccncc4)CCOC[C@@H]3CC2)=O)s1

InChI

InChI=1S/C20H25N3O2S/c1-15-2-3-19(26-15)20(24)23-9-6-17-14-25-11-10-22(18(17)13-23)12-16-4-7-21-8-5-16/h2-5,7-8,17-18H,6,9-14H2,1H3/t17-,18+/m1/s1

InChI Key

LWTNOIBEHMKZSB-MSOLQXFVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.5

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

2.163

Distribution Coefficient, logD

2.138

Water Solubility, LogSw

-2.22

Polar Surface Area

38.921

Acid Dissociation Constant (pKa)

25.45

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S232-1978 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • 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 S232-1978 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S232-1978?
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What is the minimum amount of S232-1978 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S232-1978
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S232-1978
  • 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 S232-1978 available by request