L942-0002 Screening compound: 3-{1-[(cyanomethyl)sulfanyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl}-N-cyclohexylpropanamide

L942-0002 Screening compound: 3-{1-[(cyanomethyl)sulfanyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl}-N-cyclohexylpropanamide
L942-0002 Screening compound: 3-{1-[(cyanomethyl)sulfanyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl}-N-cyclohexylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound L942-0002
3-{1-[(cyanomethyl)sulfanyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl}-N-cyclohexylpropanamide

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

L942-0002

Molecular Formula

C20H22N6O2S (C20 H22 N6 O2 S)

Compound Name

3-{1-[(cyanomethyl)sulfanyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl}-N-cyclohexylpropanamide

IUPAC name

3-{1-[(cyanomethyl)sulfanyl]-5-oxo-4H5H-[124]triazolo[43-a]quinazolin-4-yl}-N-cyclohexylpropanamide

SMILES

N#CCSc(n1-c2c3cccc2)nnc1N(CCC(NC1CCCCC1)=O)C3=O

InChI

InChI=1S/C20H22N6O2S/c21-11-13-29-20-24-23-19-25(12-10-17(27)22-14-6-2-1-3-7-14)18(28)15-8-4-5-9-16(15)26(19)20/h4-5,8-9,14H,1-3,6-7,10,12-13H2,(H,22,27)

InChI Key

BXWNSQUUTCEDJX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15137671

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.970

Distribution Coefficient, logD

1.970

Water Solubility, LogSw

-2.65

Polar Surface Area

81.251

Acid Dissociation Constant (pKa)

15.14

Base Dissociation Constant (pKb)

0.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

L942-0002 in Drug Discovery

Included in Screening Libraries

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

Serine Proteases Inhibitors Library (32732 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with L942-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L942-0002?
Check Price and Availability of L942-0002, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of L942-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L942-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L942-0002
  • 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 L942-0002 available by request