4896-4373 Screening compound: 3-[(4-methylbenzyl)sulfanyl]-6-(4-methyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-4373 Screening compound: 3-[(4-methylbenzyl)sulfanyl]-6-(4-methyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-4373 Screening compound: 3-[(4-methylbenzyl)sulfanyl]-6-(4-methyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4373
3-[(4-methylbenzyl)sulfanyl]-6-(4-methyl-3-cyclohexenyl)-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

4896-4373

Molecular Formula

C25H26N4OS (C25 H26 N4 OS)

Compound Name

3-[(4-methylbenzyl)sulfanyl]-6-(4-methyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

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

SMILES

CC(CC1)=CCC1C1Oc2nc(SCc3ccc(C)cc3)nnc2-c(cccc2)c2N1

InChI

InChI=1S/C25H26N4OS/c1-16-7-11-18(12-8-16)15-31-25-27-24-22(28-29-25)20-5-3-4-6-21(20)26-23(30-24)19-13-9-17(2)10-14-19/h3-9,11-12,19,23,26H,10,13-15H2,1-2H3

InChI Key

DMENWUIQWGEJBB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02222563

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.116

Distribution Coefficient, logD

6.116

Water Solubility, LogSw

-5.65

Polar Surface Area

52.218

Acid Dissociation Constant (pKa)

19.74

Base Dissociation Constant (pKb)

1.31

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.00

4896-4373 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4373 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4373?
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What is the minimum amount of 4896-4373 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4373
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4373
  • 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 4896-4373 available by request