4896-4325 Screening compound: 3-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol

4896-4325 Screening compound: 3-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol
4896-4325 Screening compound: 3-{3-[(4-methylbenzyl)sulfanyl]-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 4896-4325
3-{3-[(4-methylbenzyl)sulfanyl]-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

4896-4325

Molecular Formula

C24H20N4O2S (C24 H20 N4 O2 S)

Compound Name

3-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol

IUPAC name

3-(5-{[(4-methylphenyl)methyl]sulfanyl}-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl)phenol

SMILES

Cc1ccc(CSc2nnc(-c(cccc3)c3NC(c3cc(O)ccc3)O3)c3n2)cc1

InChI

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

InChI Key

BGJBIQROTOAHCC-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02222548

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.791

Distribution Coefficient, logD

4.776

Water Solubility, LogSw

-4.30

Polar Surface Area

69.643

Acid Dissociation Constant (pKa)

8.84

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

4896-4325 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Carbonic Anhydrase II Library (4939 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 4896-4325 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4325?
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What is the minimum amount of 4896-4325 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4325
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4325
  • 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 4896-4325 available by request