D461-0098 Screening compound: ethyl 2-[6-ethyl-6-methyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetate

D461-0098 Screening compound: ethyl 2-[6-ethyl-6-methyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetate
D461-0098 Screening compound: ethyl 2-[6-ethyl-6-methyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound D461-0098
ethyl 2-[6-ethyl-6-methyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetate

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

D461-0098

Molecular Formula

C21H24N4O3S (C21 H24 N4 O3 S)

Compound Name

ethyl 2-[6-ethyl-6-methyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetate

IUPAC name

ethyl 2-[9-ethyl-9-methyl-13-(methylsulfanyl)-11-oxo-12141517-tetraazatetracyclo[8.7.0.0^{27}.0^{1216}]heptadeca-1(10)2(7)351316-hexaen-15-yl]acetate

SMILES

CCC(C)(Cc1c2cccc1)C1=C2N=C(N(CC(OCC)=O)N=C2SC)N2C1=O

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.547

Distribution Coefficient, logD

3.541

Water Solubility, LogSw

-3.54

Polar Surface Area

62.999

Acid Dissociation Constant (pKa)

21.70

Base Dissociation Constant (pKb)

5.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

D461-0098 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D461-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D461-0098?
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What is the minimum amount of D461-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D461-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D461-0098
  • 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 D461-0098 available by request