D461-0461 Screening compound: 2-[(6,6-diethyl-11-methyl-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl)sulfanyl]-N~1~-(3-methylphenyl)acetamide

D461-0461 Screening compound: 2-[(6,6-diethyl-11-methyl-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl)sulfanyl]-N~1~-(3-methylphenyl)acetamide
D461-0461 Screening compound: 2-[(6,6-diethyl-11-methyl-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl)sulfanyl]-N~1~-(3-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D461-0461
2-[(6,6-diethyl-11-methyl-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl)sulfanyl]-N~1~-(3-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

D461-0461

Molecular Formula

C27H29N5O2S (C27 H29 N5 O2 S)

Compound Name

2-[(6,6-diethyl-11-methyl-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl)sulfanyl]-N~1~-(3-methylphenyl)acetamide

IUPAC name

2-({99-diethyl-15-methyl-11-oxo-12141517-tetraazatetracyclo[8.7.0.0^{27}.0^{1216}]heptadeca-1(10)2(7)351316-hexaen-13-yl}sulfanyl)-N-(3-methylphenyl)acetamide

SMILES

CCC(CC)(Cc1c2cccc1)C1=C2N=C(N(C)N=C2SCC(Nc3cc(C)ccc3)=O)N2C1=O

InChI

InChI=1S/C27H29N5O2S/c1-5-27(6-2)15-18-11-7-8-13-20(18)23-22(27)24(34)32-25(29-23)31(4)30-26(32)35-16-21(33)28-19-12-9-10-17(3)14-19/h7-14H,5-6,15-16H2,1-4H3,(H,28,33)

InChI Key

QFLBRNNTBNWCHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14829936

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.63

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

5.051

Distribution Coefficient, logD

5.050

Water Solubility, LogSw

-4.65

Polar Surface Area

65.397

Acid Dissociation Constant (pKa)

13.20

Base Dissociation Constant (pKb)

4.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with D461-0461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D461-0461?
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What is the minimum amount of D461-0461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D461-0461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D461-0461
  • 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 D461-0461 available by request