2040-0654 Screening compound: 6-(2-propoxyphenyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

2040-0654 Screening compound: 6-(2-propoxyphenyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
2040-0654 Screening compound: 6-(2-propoxyphenyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 2040-0654
6-(2-propoxyphenyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

2040-0654

Molecular Formula

C22H24N4O2S (C22 H24 N4 O2 S)

Compound Name

6-(2-propoxyphenyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-(2-propoxyphenyl)-5-(propylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCOc1c(C2Oc3nc(SCCC)nnc3-c(cccc3)c3N2)cccc1

InChI

InChI=1S/C22H24N4O2S/c1-3-13-27-18-12-8-6-10-16(18)20-23-17-11-7-5-9-15(17)19-21(28-20)24-22(26-25-19)29-14-4-2/h5-12,20,23H,3-4,13-14H2,1-2H3/t20-/m0/s1

InChI Key

UREMXCCBTKTLMO-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01470632

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.551

Distribution Coefficient, logD

5.551

Water Solubility, LogSw

-5.58

Polar Surface Area

59.802

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-0.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

2040-0654 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 2040-0654 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2040-0654?
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What is the minimum amount of 2040-0654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2040-0654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2040-0654
  • 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 2040-0654 available by request