S529-0238 Screening compound: 2-methyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-5-one

S529-0238 Screening compound: 2-methyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-5-one
S529-0238 Screening compound: 2-methyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S529-0238
2-methyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-5-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

S529-0238

Molecular Formula

C16H22N4O2 (C16 H22 N4 O2)

Compound Name

2-methyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-5-one

IUPAC name

2-methyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]-5H6H7H8H9H-pyrimido[54-c]azepin-5-one

SMILES

Cc(nc1)nc(CCCN2CC(N3CCCCC3)=O)c1C2=O

InChI

InChI=1S/C16H22N4O2/c1-12-17-10-13-14(18-12)6-5-9-20(16(13)22)11-15(21)19-7-3-2-4-8-19/h10H,2-9,11H2,1H3

InChI Key

WDEQTXOUBSXBMX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31985875

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.267

Distribution Coefficient, logD

0.267

Water Solubility, LogSw

-1.44

Polar Surface Area

53.515

Acid Dissociation Constant (pKa)

22.04

Base Dissociation Constant (pKb)

2.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

62.50

S529-0238 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 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 S529-0238 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S529-0238?
Check Price and Availability of S529-0238, 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 S529-0238 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S529-0238
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S529-0238
  • 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 S529-0238 available by request