2050-0079 Screening compound: 2,4-dibromo-6-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl methyl ether

2050-0079 Screening compound: 2,4-dibromo-6-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl methyl ether
2050-0079 Screening compound: 2,4-dibromo-6-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 2050-0079
2,4-dibromo-6-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl methyl ether

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

2050-0079

Molecular Formula

C21H20Br2N4O2S (C21 H20 Br2 N4 O2 S)

Compound Name

2,4-dibromo-6-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl methyl ether

IUPAC name

5-(butylsulfanyl)-9-(35-dibromo-2-methoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

CCCCSc1nnc(-c(cccc2)c2NC(c2cc(Br)cc(Br)c2OC)O2)c2n1

InChI

InChI=1S/C21H20Br2N4O2S/c1-3-4-9-30-21-25-20-17(26-27-21)13-7-5-6-8-16(13)24-19(29-20)14-10-12(22)11-15(23)18(14)28-2/h5-8,10-11,19,24H,3-4,9H2,1-2H3/t19-/m0/s1

InChI Key

QTSZXMHYBYXSTI-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01019149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.666

Distribution Coefficient, logD

6.666

Water Solubility, LogSw

-5.79

Polar Surface Area

60.014

Acid Dissociation Constant (pKa)

17.41

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

2050-0079 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 2050-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2050-0079?
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What is the minimum amount of 2050-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2050-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2050-0079
  • 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 2050-0079 available by request