D461-0811 Screening compound: ethyl 2-[9-(allylsulfanyl)-6,6-dimethyl-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetate

D461-0811 Screening compound: ethyl 2-[9-(allylsulfanyl)-6,6-dimethyl-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetate
D461-0811 Screening compound: ethyl 2-[9-(allylsulfanyl)-6,6-dimethyl-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 D461-0811
ethyl 2-[9-(allylsulfanyl)-6,6-dimethyl-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

D461-0811

Molecular Formula

C22H24N4O3S (C22 H24 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(CN(C(N12)=NC(c3c(CC4(C)C)cccc3)=C4C1=O)N=C2SCC=C)=O

InChI

InChI=1S/C22H24N4O3S/c1-5-11-30-21-24-25(13-16(27)29-6-2)20-23-18-15-10-8-7-9-14(15)12-22(3,4)17(18)19(28)26(20)21/h5,7-10H,1,6,11-13H2,2-4H3

InChI Key

ONRHCBHTAYBTTG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27588110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.52

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

4.121

Distribution Coefficient, logD

4.118

Water Solubility, LogSw

-4.22

Polar Surface Area

62.999

Acid Dissociation Constant (pKa)

21.70

Base Dissociation Constant (pKb)

5.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

D461-0811 in Drug Discovery

Included in Screening Libraries

Protein Kinases Inhibitors Library (36801 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D461-0811 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D461-0811?
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What is the minimum amount of D461-0811 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D461-0811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D461-0811
  • 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 D461-0811 available by request