D396-0158 Screening compound: 3,3-dimethyl-8-(morpholin-4-yl)-6-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

D396-0158 Screening compound: 3,3-dimethyl-8-(morpholin-4-yl)-6-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
D396-0158 Screening compound: 3,3-dimethyl-8-(morpholin-4-yl)-6-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D396-0158
3,3-dimethyl-8-(morpholin-4-yl)-6-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

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

D396-0158

Molecular Formula

C22H30N4O3S (C22 H30 N4 O3 S)

Compound Name

3,3-dimethyl-8-(morpholin-4-yl)-6-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

IUPAC name

33-dimethyl-8-(morpholin-4-yl)-6-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H3H4H-pyrano[34-c]pyridine-5-carbonitrile

SMILES

CC(C)(Cc1c2C#N)OCc1c(N1CCOCC1)nc2SCC(N1CCCCC1)=O

InChI

InChI=1S/C22H30N4O3S/c1-22(2)12-16-17(13-23)21(30-15-19(27)25-6-4-3-5-7-25)24-20(18(16)14-29-22)26-8-10-28-11-9-26/h3-12,14-15H2,1-2H3

InChI Key

CTBSFIVJJWAEKA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27583262

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.365

Distribution Coefficient, logD

3.365

Water Solubility, LogSw

-3.49

Polar Surface Area

61.074

Acid Dissociation Constant (pKa)

21.53

Base Dissociation Constant (pKb)

1.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

68.20

D396-0158 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D396-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D396-0158?
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What is the minimum amount of D396-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D396-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D396-0158
  • 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 D396-0158 available by request