2049-1842 Screening compound: 6-(6-bromo-1,3-benzodioxol-5-yl)-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

2049-1842 Screening compound: 6-(6-bromo-1,3-benzodioxol-5-yl)-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
2049-1842 Screening compound: 6-(6-bromo-1,3-benzodioxol-5-yl)-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 2049-1842
6-(6-bromo-1,3-benzodioxol-5-yl)-3-(butylsulfanyl)-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

2049-1842

Molecular Formula

C21H19BrN4O3S (C21 H19 BrN4 O3 S)

Compound Name

6-(6-bromo-1,3-benzodioxol-5-yl)-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-(6-bromo-2H-13-benzodioxol-5-yl)-5-(butylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCCSc1nnc(-c(cccc2)c2NC(c(cc2OCOc2c2)c2Br)O2)c2n1

InChI

InChI=1S/C21H19BrN4O3S/c1-2-3-8-30-21-24-20-18(25-26-21)12-6-4-5-7-15(12)23-19(29-20)13-9-16-17(10-14(13)22)28-11-27-16/h4-7,9-10,19,23H,2-3,8,11H2,1H3/t19-/m0/s1

InChI Key

IGFCPXHVOACOQE-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01243311

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.398

Distribution Coefficient, logD

5.398

Water Solubility, LogSw

-5.38

Polar Surface Area

69.413

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

2049-1842 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 2049-1842 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2049-1842?
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What is the minimum amount of 2049-1842 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2049-1842
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2049-1842
  • 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 2049-1842 available by request