4896-3892 Screening compound: 10-bromo-3-(butylsulfanyl)-6-(6-methyl-2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-3892 Screening compound: 10-bromo-3-(butylsulfanyl)-6-(6-methyl-2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-3892 Screening compound: 10-bromo-3-(butylsulfanyl)-6-(6-methyl-2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3892
10-bromo-3-(butylsulfanyl)-6-(6-methyl-2-pyridyl)-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

4896-3892

Molecular Formula

C20H20BrN5OS (C20 H20 BrN5 OS)

Compound Name

10-bromo-3-(butylsulfanyl)-6-(6-methyl-2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

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

SMILES

CCCCSc1nnc(-c(cc(cc2)Br)c2NC(c2nc(C)ccc2)O2)c2n1

InChI

InChI=1S/C20H20BrN5OS/c1-3-4-10-28-20-24-19-17(25-26-20)14-11-13(21)8-9-15(14)23-18(27-19)16-7-5-6-12(2)22-16/h5-9,11,18,23H,3-4,10H2,1-2H3/t18-/m1/s1

InChI Key

IKLQEWRVGIOJMN-GOSISDBHSA-N

MDL Number (MFCD)

MFCD02222630

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.351

Distribution Coefficient, logD

5.351

Water Solubility, LogSw

-5.39

Polar Surface Area

60.720

Acid Dissociation Constant (pKa)

17.11

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

4896-3892 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 4896-3892 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3892?
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What is the minimum amount of 4896-3892 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3892
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3892
  • 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 4896-3892 available by request