8003-0399 Screening compound: 5-acetyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methylpyridine-3-carbonitrile

8003-0399 Screening compound: 5-acetyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methylpyridine-3-carbonitrile
8003-0399 Screening compound: 5-acetyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methylpyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-0399
5-acetyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methylpyridine-3-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

8003-0399

Molecular Formula

C15H18N2O2S (C15 H18 N2 O2 S)

Compound Name

5-acetyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methylpyridine-3-carbonitrile

IUPAC name

5-acetyl-2-[(33-dimethyl-2-oxobutyl)sulfanyl]-6-methylpyridine-3-carbonitrile

SMILES

CC(C)(C)C(CSc(c(C#N)c1)nc(C)c1C(C)=O)=O

InChI

InChI=1S/C15H18N2O2S/c1-9-12(10(2)18)6-11(7-16)14(17-9)20-8-13(19)15(3,4)5/h6H,8H2,1-5H3

InChI Key

JACKYUMEEKLYDF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00742747

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.975

Distribution Coefficient, logD

2.975

Water Solubility, LogSw

-3.21

Polar Surface Area

53.692

Acid Dissociation Constant (pKa)

19.19

Base Dissociation Constant (pKb)

-4.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.70

8003-0399 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

CNS MPO Library (28609 compounds)

Human Receptors Annotated Library (5376 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 8003-0399 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-0399?
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What is the minimum amount of 8003-0399 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-0399
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-0399
  • 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 8003-0399 available by request