K412-0049 Screening compound: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamide

K412-0049 Screening compound: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamide
K412-0049 Screening compound: N-(5-methyl-1,3,4-thiadiazol-2-yl)-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 K412-0049
N-(5-methyl-1,3,4-thiadiazol-2-yl)-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

K412-0049

Molecular Formula

C11H12N6O2S3 (C11 H12 N6 O2 S3)

Compound Name

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

IUPAC name

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

SMILES

Cc1nnc(NC(CSC(S2)=NN(CCC3)C2=NC3=O)=O)s1

InChI

InChI=1S/C11H12N6O2S3/c1-6-14-15-9(21-6)12-8(19)5-20-11-16-17-4-2-3-7(18)13-10(17)22-11/h2-5H2,1H3,(H,12,15,19)

InChI Key

WEPCMOYNEXOHLV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453269

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.854

Distribution Coefficient, logD

0.811

Water Solubility, LogSw

-1.66

Polar Surface Area

86.148

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

K412-0049 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Dark Chemical Matter Library (18430 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Pool
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with K412-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K412-0049?
Check Price and Availability of K412-0049, 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 K412-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K412-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K412-0049
  • 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 K412-0049 available by request