4379-0622 Screening compound: 6-amino-8-(pyridin-3-yl)-3,7,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile

4379-0622 Screening compound: 6-amino-8-(pyridin-3-yl)-3,7,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile
4379-0622 Screening compound: 6-amino-8-(pyridin-3-yl)-3,7,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4379-0622
6-amino-8-(pyridin-3-yl)-3,7,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile

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

4379-0622

Molecular Formula

C17H13N5S (C17 H13 N5 S)

Compound Name

6-amino-8-(pyridin-3-yl)-3,7,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile

IUPAC name

6-amino-8-(pyridin-3-yl)-3788a-tetrahydro-1H-isothiochromene-577-tricarbonitrile

SMILES

NC(C(C(C1C2=CCSC1)c1cnccc1)(C#N)C#N)=C2C#N

InChI

InChI=1S/C17H13N5S/c18-6-13-12-3-5-23-8-14(12)15(11-2-1-4-22-7-11)17(9-19,10-20)16(13)21/h1-4,7,14-15H,5,8,21H2

InChI Key

ASBDKQZMUHPGDY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01812444

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.730

Distribution Coefficient, logD

1.730

Water Solubility, LogSw

-1.65

Polar Surface Area

81.873

Acid Dissociation Constant (pKa)

10.99

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.40

4379-0622 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4379-0622 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4379-0622?
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What is the minimum amount of 4379-0622 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4379-0622
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4379-0622
  • 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 4379-0622 available by request