4896-5136 Screening compound: [6-(1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl](phenyl)methanone

4896-5136 Screening compound: [6-(1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl](phenyl)methanone
4896-5136 Screening compound: [6-(1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl](phenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5136
[6-(1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl](phenyl)methanone

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

4896-5136

Molecular Formula

C25H18N4O4S (C25 H18 N4 O4 S)

Compound Name

[6-(1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl](phenyl)methanone

IUPAC name

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

SMILES

CSc1nnc(-c(cccc2)c2N(C(c(cc2)cc3c2OCO3)O2)C(c3ccccc3)=O)c2n1

InChI

InChI=1S/C25H18N4O4S/c1-34-25-26-22-21(27-28-25)17-9-5-6-10-18(17)29(23(30)15-7-3-2-4-8-15)24(33-22)16-11-12-19-20(13-16)32-14-31-19/h2-13,24H,14H2,1H3/t24-/m0/s1

InChI Key

VZKNKJICCKJHOE-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD03080471

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.467

Distribution Coefficient, logD

4.467

Water Solubility, LogSw

-4.49

Polar Surface Area

71.015

Acid Dissociation Constant (pKa)

19.36

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.00

4896-5136 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

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 4896-5136 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5136?
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What is the minimum amount of 4896-5136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5136
  • 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 4896-5136 available by request