K412-0040 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamide

K412-0040 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl}sulfanyl)acetamide
K412-0040 Screening compound: N-(2H-1,3-benzodioxol-5-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 K412-0040
N-(2H-1,3-benzodioxol-5-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

K412-0040

Molecular Formula

C15H14N4O4S2 (C15 H14 N4 O4 S2)

Compound Name

N-(2H-1,3-benzodioxol-5-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-(2H-13-benzodioxol-5-yl)-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(cc1)cc2c1OCO2

InChI

InChI=1S/C15H14N4O4S2/c20-12-2-1-5-19-14(17-12)25-15(18-19)24-7-13(21)16-9-3-4-10-11(6-9)23-8-22-10/h3-4,6H,1-2,5,7-8H2,(H,16,21)

InChI Key

ZWQWIBSINIYAMF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453261

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.43

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

1.860

Distribution Coefficient, logD

1.860

Water Solubility, LogSw

-2.59

Polar Surface Area

79.912

Acid Dissociation Constant (pKa)

11.56

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

K412-0040 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)

NOTUM (Wnt signaling) Library (3881 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 K412-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K412-0040?
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What is the minimum amount of K412-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K412-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K412-0040
  • 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 K412-0040 available by request