5704-0041 Screening compound: 10-bromo-3-(methylsulfanyl)-6-(3-phenoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

5704-0041 Screening compound: 10-bromo-3-(methylsulfanyl)-6-(3-phenoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
5704-0041 Screening compound: 10-bromo-3-(methylsulfanyl)-6-(3-phenoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5704-0041
10-bromo-3-(methylsulfanyl)-6-(3-phenoxyphenyl)-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

5704-0041

Molecular Formula

C23H17BrN4O2S (C23 H17 BrN4 O2 S)

Compound Name

10-bromo-3-(methylsulfanyl)-6-(3-phenoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

14-bromo-5-(methylsulfanyl)-9-(3-phenoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaene

SMILES

CSc1nnc(-c(cc(cc2)Br)c2NC(c2cc(Oc3ccccc3)ccc2)O2)c2n1

InChI

InChI=1S/C23H17BrN4O2S/c1-31-23-26-22-20(27-28-23)18-13-15(24)10-11-19(18)25-21(30-22)14-6-5-9-17(12-14)29-16-7-3-2-4-8-16/h2-13,21,25H,1H3/t21-/m1/s1

InChI Key

SLBDVCRJORDEGT-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14710741

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.177

Distribution Coefficient, logD

6.177

Water Solubility, LogSw

-5.77

Polar Surface Area

59.045

Acid Dissociation Constant (pKa)

17.80

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

8.70

5704-0041 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 5704-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5704-0041?
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What is the minimum amount of 5704-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5704-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5704-0041
  • 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 5704-0041 available by request