D461-0146 Screening compound: N~1~-(4-chlorophenyl)-2-[6-ethyl-6-methyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetamide

D461-0146 Screening compound: N~1~-(4-chlorophenyl)-2-[6-ethyl-6-methyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetamide
D461-0146 Screening compound: N~1~-(4-chlorophenyl)-2-[6-ethyl-6-methyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D461-0146
N~1~-(4-chlorophenyl)-2-[6-ethyl-6-methyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-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

D461-0146

Molecular Formula

C25H24ClN5O2S (C25 H24 ClN5 O2 S)

Compound Name

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

IUPAC name

N-(4-chlorophenyl)-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]acetamide

SMILES

CCC(C)(Cc1c2cccc1)C1=C2N=C(N(CC(Nc(cc2)ccc2Cl)=O)N=C2SC)N2C1=O

InChI

InChI=1S/C25H24ClN5O2S/c1-4-25(2)13-15-7-5-6-8-18(15)21-20(25)22(33)31-23(28-21)30(29-24(31)34-3)14-19(32)27-17-11-9-16(26)10-12-17/h5-12H,4,13-14H2,1-3H3,(H,27,32)/t25-/m0/s1

InChI Key

ZRMDNTUGKGBYLR-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14829873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.02

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

5.139

Distribution Coefficient, logD

5.138

Water Solubility, LogSw

-5.44

Polar Surface Area

65.718

Acid Dissociation Constant (pKa)

11.38

Base Dissociation Constant (pKb)

4.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.00

D461-0146 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D461-0146 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D461-0146?
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What is the minimum amount of D461-0146 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D461-0146
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D461-0146
  • 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 D461-0146 available by request