S232-0050 Screening compound: 1-methyl-8-(5-methylthiophene-2-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepine

S232-0050 Screening compound: 1-methyl-8-(5-methylthiophene-2-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepine
S232-0050 Screening compound: 1-methyl-8-(5-methylthiophene-2-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S232-0050
1-methyl-8-(5-methylthiophene-2-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepine

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

S232-0050

Molecular Formula

C15H22N2O2S (C15 H22 N2 O2 S)

Compound Name

1-methyl-8-(5-methylthiophene-2-carbonyl)-decahydropyrido[3,4-e][1,4]oxazepine

IUPAC name

(5aS9aS)-1-methyl-8-(5-methylthiophene-2-carbonyl)-decahydropyrido[34-e][14]oxazepine

SMILES

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

InChI

InChI=1S/C15H22N2O2S/c1-11-3-4-14(20-11)15(18)17-6-5-12-10-19-8-7-16(2)13(12)9-17/h3-4,12-13H,5-10H2,1-2H3/t12-,13+/m1/s1

InChI Key

WSOMPLPKVUPHEQ-OLZOCXBDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

294.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.780

Distribution Coefficient, logD

1.544

Water Solubility, LogSw

-2.24

Polar Surface Area

29.479

Acid Dissociation Constant (pKa)

25.45

Base Dissociation Constant (pKb)

7.26

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

S232-0050 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S232-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S232-0050?
Check Price and Availability of S232-0050, 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 S232-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S232-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S232-0050
  • 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 S232-0050 available by request