K412-0076 Screening compound: 2-{[(4-chlorophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

K412-0076 Screening compound: 2-{[(4-chlorophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
K412-0076 Screening compound: 2-{[(4-chlorophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K412-0076
2-{[(4-chlorophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

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

K412-0076

Molecular Formula

C13H12ClN3OS2 (C13 H12 ClN3 OS2)

Compound Name

2-{[(4-chlorophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

IUPAC name

2-{[(4-chlorophenyl)methyl]sulfanyl}-5H6H7H8H-[134]thiadiazolo[32-a][13]diazepin-8-one

SMILES

O=C1N=C2SC(SCc(cc3)ccc3Cl)=NN2CCC1

InChI

InChI=1S/C13H12ClN3OS2/c14-10-5-3-9(4-6-10)8-19-13-16-17-7-1-2-11(18)15-12(17)20-13/h3-6H,1-2,7-8H2

InChI Key

QIUDOMCTKQIQKL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.84

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.947

Distribution Coefficient, logD

2.947

Water Solubility, LogSw

-3.46

Polar Surface Area

39.647

Acid Dissociation Constant (pKa)

15.91

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

K412-0076 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K412-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K412-0076?
Check Price and Availability of K412-0076, 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 K412-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K412-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K412-0076
  • 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 K412-0076 available by request