L942-0039 Screening compound: 3-[5-oxo-1-({[(2-phenylethyl)carbamoyl]methyl}sulfanyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(propan-2-yl)propanamide

L942-0039 Screening compound: 3-[5-oxo-1-({[(2-phenylethyl)carbamoyl]methyl}sulfanyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(propan-2-yl)propanamide
L942-0039 Screening compound: 3-[5-oxo-1-({[(2-phenylethyl)carbamoyl]methyl}sulfanyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(propan-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound L942-0039
3-[5-oxo-1-({[(2-phenylethyl)carbamoyl]methyl}sulfanyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(propan-2-yl)propanamide

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

L942-0039

Molecular Formula

C25H28N6O3S (C25 H28 N6 O3 S)

Compound Name

3-[5-oxo-1-({[(2-phenylethyl)carbamoyl]methyl}sulfanyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(propan-2-yl)propanamide

IUPAC name

3-[5-oxo-1-({[(2-phenylethyl)carbamoyl]methyl}sulfanyl)-4H5H-[124]triazolo[43-a]quinazolin-4-yl]-N-(propan-2-yl)propanamide

SMILES

CC(C)NC(CCN(c(n1-c2c3cccc2)nnc1SCC(NCCc1ccccc1)=O)C3=O)=O

InChI

InChI=1S/C25H28N6O3S/c1-17(2)27-21(32)13-15-30-23(34)19-10-6-7-11-20(19)31-24(30)28-29-25(31)35-16-22(33)26-14-12-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,26,33)(H,27,32)

InChI Key

HEJAPTWNZMWWNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27488809

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.702

Distribution Coefficient, logD

1.702

Water Solubility, LogSw

-2.63

Polar Surface Area

87.321

Acid Dissociation Constant (pKa)

14.75

Base Dissociation Constant (pKb)

0.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

L942-0039 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Immune system
Targets:
  • Kinases
  • Proteases
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with L942-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L942-0039?
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What is the minimum amount of L942-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L942-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L942-0039
  • 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 L942-0039 available by request