K412-0084 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamide

K412-0084 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamide
K412-0084 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K412-0084
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamide

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

K412-0084

Molecular Formula

C15H12ClF3N4O2S2 (C15 H12 ClF3 N4 O2 S2)

Compound Name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamide

IUPAC name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({8-oxo-5H6H7H8H-[134]thiadiazolo[32-a][13]diazepin-2-yl}sulfanyl)acetamide

SMILES

O=C(CSC(S1)=NN(CCC2)C1=NC2=O)Nc(cc(C(F)(F)F)cc1)c1Cl

InChI

InChI=1S/C15H12ClF3N4O2S2/c16-9-4-3-8(15(17,18)19)6-10(9)20-12(25)7-26-14-22-23-5-1-2-11(24)21-13(23)27-14/h3-4,6H,1-2,5,7H2,(H,20,25)

InChI Key

IWVIQYCMQTUAEG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03019115

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.87

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.252

Distribution Coefficient, logD

3.224

Water Solubility, LogSw

-3.74

Polar Surface Area

62.099

Acid Dissociation Constant (pKa)

8.57

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

K412-0084 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K412-0084 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K412-0084?
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What is the minimum amount of K412-0084 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K412-0084
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K412-0084
  • 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 K412-0084 available by request