D461-0714 Screening compound: ethyl 2-{[6,6-dimethyl-11-(2-methylbenzyl)-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl]sulfanyl}acetate

D461-0714 Screening compound: ethyl 2-{[6,6-dimethyl-11-(2-methylbenzyl)-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl]sulfanyl}acetate
D461-0714 Screening compound: ethyl 2-{[6,6-dimethyl-11-(2-methylbenzyl)-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound D461-0714
ethyl 2-{[6,6-dimethyl-11-(2-methylbenzyl)-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl]sulfanyl}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

D461-0714

Molecular Formula

C27H28N4O3S (C27 H28 N4 O3 S)

Compound Name

ethyl 2-{[6,6-dimethyl-11-(2-methylbenzyl)-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl]sulfanyl}acetate

IUPAC name

ethyl 2-({99-dimethyl-15-[(2-methylphenyl)methyl]-11-oxo-12141517-tetraazatetracyclo[8.7.0.0^{27}.0^{1216}]heptadeca-1(10)2(7)351316-hexaen-13-yl}sulfanyl)acetate

SMILES

CCOC(CSC(N12)=NN(Cc3c(C)cccc3)C2=NC(c2c(CC3(C)C)cccc2)=C3C1=O)=O

InChI

InChI=1S/C27H28N4O3S/c1-5-34-21(32)16-35-26-29-30(15-19-12-7-6-10-17(19)2)25-28-23-20-13-9-8-11-18(20)14-27(3,4)22(23)24(33)31(25)26/h6-13H,5,14-16H2,1-4H3

InChI Key

FIWILFZSSIGQBR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14829974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.659

Distribution Coefficient, logD

5.641

Water Solubility, LogSw

-5.45

Polar Surface Area

62.727

Acid Dissociation Constant (pKa)

23.57

Base Dissociation Constant (pKb)

6.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

D461-0714 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with D461-0714 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D461-0714?
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What is the minimum amount of D461-0714 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D461-0714
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D461-0714
  • 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 D461-0714 available by request