4896-4461 Screening compound: 2,4-dimethoxy-5-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl methyl ether

4896-4461 Screening compound: 2,4-dimethoxy-5-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl methyl ether
4896-4461 Screening compound: 2,4-dimethoxy-5-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4461
2,4-dimethoxy-5-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl methyl 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

4896-4461

Molecular Formula

C27H26N4O4S (C27 H26 N4 O4 S)

Compound Name

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

IUPAC name

5-{[(4-methylphenyl)methyl]sulfanyl}-9-(245-trimethoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

Cc1ccc(CSc2nnc(-c(cccc3)c3NC(c(cc(c(OC)c3)OC)c3OC)O3)c3n2)cc1

InChI

InChI=1S/C27H26N4O4S/c1-16-9-11-17(12-10-16)15-36-27-29-26-24(30-31-27)18-7-5-6-8-20(18)28-25(35-26)19-13-22(33-3)23(34-4)14-21(19)32-2/h5-14,25,28H,15H2,1-4H3/t25-/m0/s1

InChI Key

KXIZNNVISZONEB-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02376822

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.680

Distribution Coefficient, logD

4.680

Water Solubility, LogSw

-4.50

Polar Surface Area

74.917

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

5.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

4896-4461 in Drug Discovery

Included in Screening Libraries

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 4896-4461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4461?
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What is the minimum amount of 4896-4461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4461
  • 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 4896-4461 available by request