8113-0063 Screening compound: 3,3-dimethyl-8-(morpholin-4-yl)-6-{[(4-nitrophenyl)methyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

8113-0063 Screening compound: 3,3-dimethyl-8-(morpholin-4-yl)-6-{[(4-nitrophenyl)methyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
8113-0063 Screening compound: 3,3-dimethyl-8-(morpholin-4-yl)-6-{[(4-nitrophenyl)methyl]sulfanyl}-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8113-0063
3,3-dimethyl-8-(morpholin-4-yl)-6-{[(4-nitrophenyl)methyl]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

8113-0063

Molecular Formula

C22H24N4O4S (C22 H24 N4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(Cc1c2C#N)OCc1c(N1CCOCC1)nc2SCc(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C22H24N4O4S/c1-22(2)11-17-18(12-23)21(31-14-15-3-5-16(6-4-15)26(27)28)24-20(19(17)13-30-22)25-7-9-29-10-8-25/h3-6H,7-11,13-14H2,1-2H3

InChI Key

OSYCZTBMYNJTET-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04028055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.353

Distribution Coefficient, logD

4.353

Water Solubility, LogSw

-4.57

Polar Surface Area

78.063

Acid Dissociation Constant (pKa)

23.28

Base Dissociation Constant (pKb)

0.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

8113-0063 in Drug Discovery

Included in Screening Libraries

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8113-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8113-0063?
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What is the minimum amount of 8113-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8113-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8113-0063
  • 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 8113-0063 available by request