4896-2905 Screening compound: ethyl 2-{2-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetate

4896-2905 Screening compound: ethyl 2-{2-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetate
4896-2905 Screening compound: ethyl 2-{2-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-2905
ethyl 2-{2-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetate

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

4896-2905

Molecular Formula

C25H28N4O4S (C25 H28 N4 O4 S)

Compound Name

ethyl 2-{2-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetate

IUPAC name

ethyl 2-{2-[5-(pentylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenoxy}acetate

SMILES

CCCCCSc1nnc(-c(cccc2)c2NC(c(cccc2)c2OCC(OCC)=O)O2)c2n1

InChI

InChI=1S/C25H28N4O4S/c1-3-5-10-15-34-25-27-24-22(28-29-25)17-11-6-8-13-19(17)26-23(33-24)18-12-7-9-14-20(18)32-16-21(30)31-4-2/h6-9,11-14,23,26H,3-5,10,15-16H2,1-2H3/t23-/m0/s1

InChI Key

CAQQOSRXTUYCSN-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01647968

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.735

Distribution Coefficient, logD

5.735

Water Solubility, LogSw

-5.31

Polar Surface Area

80.042

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

4896-2905 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 4896-2905 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-2905?
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What is the minimum amount of 4896-2905 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-2905
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-2905
  • 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 4896-2905 available by request