D436-0042 Screening compound: N-{3'-acetyl-1-[2-(2-methylphenoxy)ethyl]-2-oxo-1,2-dihydro-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-5'-yl}acetamide

D436-0042 Screening compound: N-{3'-acetyl-1-[2-(2-methylphenoxy)ethyl]-2-oxo-1,2-dihydro-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-5'-yl}acetamide
D436-0042 Screening compound: N-{3'-acetyl-1-[2-(2-methylphenoxy)ethyl]-2-oxo-1,2-dihydro-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-5'-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D436-0042
N-{3'-acetyl-1-[2-(2-methylphenoxy)ethyl]-2-oxo-1,2-dihydro-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-5'-yl}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

D436-0042

Molecular Formula

C22H22N4O4S (C22 H22 N4 O4 S)

Compound Name

N-{3'-acetyl-1-[2-(2-methylphenoxy)ethyl]-2-oxo-1,2-dihydro-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-5'-yl}acetamide

IUPAC name

N-{3'-acetyl-1-[2-(2-methylphenoxy)ethyl]-2-oxo-12-dihydro-3'H-spiro[indole-32'-[134]thiadiazol]-5'-yl}acetamide

SMILES

CC(NC(SC1(c(cccc2)c2N2CCOc3c(C)cccc3)C2=O)=NN1C(C)=O)=O

InChI

InChI=1S/C22H22N4O4S/c1-14-8-4-7-11-19(14)30-13-12-25-18-10-6-5-9-17(18)22(20(25)29)26(16(3)28)24-21(31-22)23-15(2)27/h4-11H,12-13H2,1-3H3,(H,23,24,27)/t22-/m0/s1

InChI Key

NIJWJHLDYJEOAV-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD08548872

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.011

Distribution Coefficient, logD

2.996

Water Solubility, LogSw

-3.60

Polar Surface Area

73.528

Acid Dissociation Constant (pKa)

8.85

Base Dissociation Constant (pKb)

-2.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

D436-0042 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D436-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D436-0042?
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What is the minimum amount of D436-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D436-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D436-0042
  • 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 D436-0042 available by request