D461-0126 Screening compound: 2-[9-(ethylsulfanyl)-6,6-dimethyl-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]-N~1~-(2-methylphenyl)acetamide

D461-0126 Screening compound: 2-[9-(ethylsulfanyl)-6,6-dimethyl-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]-N~1~-(2-methylphenyl)acetamide
D461-0126 Screening compound: 2-[9-(ethylsulfanyl)-6,6-dimethyl-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]-N~1~-(2-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D461-0126
2-[9-(ethylsulfanyl)-6,6-dimethyl-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]-N~1~-(2-methylphenyl)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

D461-0126

Molecular Formula

C26H27N5O2S (C26 H27 N5 O2 S)

Compound Name

2-[9-(ethylsulfanyl)-6,6-dimethyl-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]-N~1~-(2-methylphenyl)acetamide

IUPAC name

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

SMILES

CCSC(N12)=NN(CC(Nc3c(C)cccc3)=O)C2=NC(c2c(CC3(C)C)cccc2)=C3C1=O

InChI

InChI=1S/C26H27N5O2S/c1-5-34-25-29-30(15-20(32)27-19-13-9-6-10-16(19)2)24-28-22-18-12-8-7-11-17(18)14-26(3,4)21(22)23(33)31(24)25/h6-13H,5,14-15H2,1-4H3,(H,27,32)

InChI Key

UNQLMPJHWZPOQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27588081

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.661

Distribution Coefficient, logD

4.658

Water Solubility, LogSw

-4.38

Polar Surface Area

65.020

Acid Dissociation Constant (pKa)

12.94

Base Dissociation Constant (pKb)

5.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

D461-0126 in Drug Discovery

Included in Screening Libraries

Protein Kinases Inhibitors Library (36801 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 D461-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D461-0126?
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What is the minimum amount of D461-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D461-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D461-0126
  • 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 D461-0126 available by request