4896-0134 Screening compound: 2-ethoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

4896-0134 Screening compound: 2-ethoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
4896-0134 Screening compound: 2-ethoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-0134
2-ethoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

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

4896-0134

Molecular Formula

C19H18N4O3S (C19 H18 N4 O3 S)

Compound Name

2-ethoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

IUPAC name

2-ethoxy-4-[5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenol

SMILES

CCOc(cc(C1Oc2nc(SC)nnc2-c(cccc2)c2N1)cc1)c1O

InChI

InChI=1S/C19H18N4O3S/c1-3-25-15-10-11(8-9-14(15)24)17-20-13-7-5-4-6-12(13)16-18(26-17)21-19(27-2)23-22-16/h4-10,17,20,24H,3H2,1-2H3/t17-/m0/s1

InChI Key

HVHNNXLORDQUSI-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD00683724

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.363

Distribution Coefficient, logD

3.361

Water Solubility, LogSw

-3.43

Polar Surface Area

76.056

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

5.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.10

4896-0134 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 4896-0134 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-0134?
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What is the minimum amount of 4896-0134 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-0134
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-0134
  • 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 4896-0134 available by request