K412-0063 Screening compound: ethyl 2-[2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

K412-0063 Screening compound: ethyl 2-[2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
K412-0063 Screening compound: ethyl 2-[2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K412-0063
ethyl 2-[2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

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

K412-0063

Molecular Formula

C20H24N4O4S3 (C20 H24 N4 O4 S3)

Compound Name

ethyl 2-[2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-[2-({8-oxo-5H6H7H8H-[134]thiadiazolo[32-a][13]diazepin-2-yl}sulfanyl)acetamido]-4H5H6H7H8H-cyclohepta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSC(S2)=NN(CCC3)C2=NC3=O)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C20H24N4O4S3/c1-2-28-18(27)16-12-7-4-3-5-8-13(12)30-17(16)21-15(26)11-29-20-23-24-10-6-9-14(25)22-19(24)31-20/h2-11H2,1H3,(H,21,26)

InChI Key

JFZLQMLTWKKXFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03019114

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.63

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.615

Distribution Coefficient, logD

1.628

Water Solubility, LogSw

-3.87

Polar Surface Area

83.596

Acid Dissociation Constant (pKa)

5.42

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.00

K412-0063 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 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)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with K412-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K412-0063?
Check Price and Availability of K412-0063, 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 K412-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K412-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K412-0063
  • 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 K412-0063 available by request