K412-0041 Screening compound: N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-[(8-OXO-5,6,7,8-TETRAHYDRO[1,3,4]THIADIAZOLO[3,2-A][1,3]DIAZEPIN-2-YL)SULFANYL]ACETAMIDE

K412-0041 Screening compound: N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-[(8-OXO-5,6,7,8-TETRAHYDRO[1,3,4]THIADIAZOLO[3,2-A][1,3]DIAZEPIN-2-YL)SULFANYL]ACETAMIDE
K412-0041 Screening compound: N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-[(8-OXO-5,6,7,8-TETRAHYDRO[1,3,4]THIADIAZOLO[3,2-A][1,3]DIAZEPIN-2-YL)SULFANYL]ACETAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound K412-0041
N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-[(8-OXO-5,6,7,8-TETRAHYDRO[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

K412-0041

Molecular Formula

C16H16N4O4S2 (C16 H16 N4 O4 S2)

Compound Name

N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-[(8-OXO-5,6,7,8-TETRAHYDRO[1,3,4]THIADIAZOLO[3,2-A][1,3]DIAZEPIN-2-YL)SULFANYL]ACETAMIDE

IUPAC name

N-(23-dihydro-14-benzodioxin-6-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)cc2c1OCCO2

InChI

InChI=1S/C16H16N4O4S2/c21-13-2-1-5-20-15(18-13)26-16(19-20)25-9-14(22)17-10-3-4-11-12(8-10)24-7-6-23-11/h3-4,8H,1-2,5-7,9H2,(H,17,22)

InChI Key

JBNRIAMTFMNGJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453262

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.46

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

1.000

Distribution Coefficient, logD

1.000

Water Solubility, LogSw

-2.25

Polar Surface Area

78.620

Acid Dissociation Constant (pKa)

11.56

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

K412-0041 in Drug Discovery

Included in Screening Libraries

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

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

References: we are preparing a list of scientific research reports with K412-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K412-0041?
Check Price and Availability of K412-0041, 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 K412-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K412-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K412-0041
  • 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 K412-0041 available by request