4896-5322 Screening compound: 6-[3-(benzyloxy)phenyl]-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-5322 Screening compound: 6-[3-(benzyloxy)phenyl]-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-5322 Screening compound: 6-[3-(benzyloxy)phenyl]-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5322
6-[3-(benzyloxy)phenyl]-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

4896-5322

Molecular Formula

C24H20N4O2S (C24 H20 N4 O2 S)

Compound Name

6-[3-(benzyloxy)phenyl]-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

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

SMILES

CSc1nnc(-c(cccc2)c2NC(c2cc(OCc3ccccc3)ccc2)O2)c2n1

InChI

InChI=1S/C24H20N4O2S/c1-31-24-26-23-21(27-28-24)19-12-5-6-13-20(19)25-22(30-23)17-10-7-11-18(14-17)29-15-16-8-3-2-4-9-16/h2-14,22,25H,15H2,1H3/t22-/m0/s1

InChI Key

ATPLGKQMZNRUMR-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02377082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.052

Distribution Coefficient, logD

5.052

Water Solubility, LogSw

-4.93

Polar Surface Area

59.525

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

5.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

4896-5322 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4896-5322 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5322?
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What is the minimum amount of 4896-5322 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5322
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5322
  • 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 4896-5322 available by request