4896-3835 Screening compound: ethyl 2-{4-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenoxy}acetate

4896-3835 Screening compound: ethyl 2-{4-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenoxy}acetate
4896-3835 Screening compound: ethyl 2-{4-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenoxy}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3835
ethyl 2-{4-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenoxy}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

4896-3835

Molecular Formula

C27H30N4O6S (C27 H30 N4 O6 S)

Compound Name

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

IUPAC name

ethyl 2-{4-[10-acetyl-5-(propylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-2-ethoxyphenoxy}acetate

SMILES

CCCSc1nnc(-c(cccc2)c2N(C(c(cc2)cc(OCC)c2OCC(OCC)=O)O2)C(C)=O)c2n1

InChI

InChI=1S/C27H30N4O6S/c1-5-14-38-27-28-25-24(29-30-27)19-10-8-9-11-20(19)31(17(4)32)26(37-25)18-12-13-21(22(15-18)34-6-2)36-16-23(33)35-7-3/h8-13,15,26H,5-7,14,16H2,1-4H3/t26-/m0/s1

InChI Key

CKQOARIQRMOJNR-SANMLTNESA-N

MDL Number (MFCD)

MFCD04230516

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.62

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.540

Distribution Coefficient, logD

3.540

Water Solubility, LogSw

-3.82

Polar Surface Area

89.594

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

4896-3835 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Integrin Receptors Targeted library (1715 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
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Kinases
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-3835 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3835?
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What is the minimum amount of 4896-3835 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3835
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3835
  • 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 4896-3835 available by request