D461-0121 Screening compound: 2-[6,6-diethyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]-N~1~-phenylacetamide

D461-0121 Screening compound: 2-[6,6-diethyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]-N~1~-phenylacetamide
D461-0121 Screening compound: 2-[6,6-diethyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]-N~1~-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D461-0121
2-[6,6-diethyl-9-(methylsulfanyl)-7-oxo-5,7-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-11(6H)-yl]-N~1~-phenylacetamide

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

D461-0121

Molecular Formula

C26H27N5O2S (C26 H27 N5 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCC(CC)(Cc1c2cccc1)C1=C2N=C(N(CC(Nc2ccccc2)=O)N=C2SC)N2C1=O

InChI

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

InChI Key

AQRNAZMQRVQNQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14829855

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

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.727

Distribution Coefficient, logD

4.727

Water Solubility, LogSw

-4.48

Polar Surface Area

65.718

Acid Dissociation Constant (pKa)

13.18

Base Dissociation Constant (pKb)

4.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

References: we are preparing a list of scientific research reports with D461-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D461-0121?
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What is the minimum amount of D461-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D461-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D461-0121
  • 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 D461-0121 available by request