4896-5248 Screening compound: 2-chloro-6-ethoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl ethyl ether

4896-5248 Screening compound: 2-chloro-6-ethoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl ethyl ether
4896-5248 Screening compound: 2-chloro-6-ethoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl ethyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5248
2-chloro-6-ethoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl ethyl ether

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

4896-5248

Molecular Formula

C21H21ClN4O3S (C21 H21 ClN4 O3 S)

Compound Name

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

IUPAC name

9-(3-chloro-45-diethoxyphenyl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCOc1cc(C2Oc3nc(SC)nnc3-c(cccc3)c3N2)cc(Cl)c1OCC

InChI

InChI=1S/C21H21ClN4O3S/c1-4-27-16-11-12(10-14(22)18(16)28-5-2)19-23-15-9-7-6-8-13(15)17-20(29-19)24-21(30-3)26-25-17/h6-11,19,23H,4-5H2,1-3H3/t19-/m0/s1

InChI Key

DIIMFBDCNGLCDZ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD04230779

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.94

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.935

Distribution Coefficient, logD

4.935

Water Solubility, LogSw

-4.95

Polar Surface Area

66.805

Acid Dissociation Constant (pKa)

17.80

Base Dissociation Constant (pKb)

-0.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

4896-5248 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-5248 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5248?
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What is the minimum amount of 4896-5248 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5248
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5248
  • 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 4896-5248 available by request