D396-0159 Screening compound: 3,3-dimethyl-8-(morpholin-4-yl)-6-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

D396-0159 Screening compound: 3,3-dimethyl-8-(morpholin-4-yl)-6-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
D396-0159 Screening compound: 3,3-dimethyl-8-(morpholin-4-yl)-6-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D396-0159
3,3-dimethyl-8-(morpholin-4-yl)-6-{[2-(morpholin-4-yl)-2-oxoethyl]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

D396-0159

Molecular Formula

C21H28N4O4S (C21 H28 N4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C21H28N4O4S/c1-21(2)11-15-16(12-22)20(30-14-18(26)24-3-7-27-8-4-24)23-19(17(15)13-29-21)25-5-9-28-10-6-25/h3-11,13-14H2,1-2H3

InChI Key

NPYZKJZGTNOKKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14826327

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.207

Distribution Coefficient, logD

2.207

Water Solubility, LogSw

-2.12

Polar Surface Area

68.983

Acid Dissociation Constant (pKa)

21.53

Base Dissociation Constant (pKb)

1.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

D396-0159 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D396-0159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D396-0159?
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What is the minimum amount of D396-0159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D396-0159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D396-0159
  • 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 D396-0159 available by request