4896-2745 Screening compound: 3-(hexylsulfanyl)-6-(4-methyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-2745 Screening compound: 3-(hexylsulfanyl)-6-(4-methyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-2745 Screening compound: 3-(hexylsulfanyl)-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 4896-2745
3-(hexylsulfanyl)-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

4896-2745

Molecular Formula

C23H30N4OS (C23 H30 N4 OS)

Compound Name

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

IUPAC name

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

SMILES

CCCCCCSc1nnc(-c(cccc2)c2NC(C2CC=C(C)CC2)O2)c2n1

InChI

InChI=1S/C23H30N4OS/c1-3-4-5-8-15-29-23-25-22-20(26-27-23)18-9-6-7-10-19(18)24-21(28-22)17-13-11-16(2)12-14-17/h6-7,9-11,17,21,24H,3-5,8,12-15H2,1-2H3

InChI Key

ZNAMFBGPSXMBEN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02071086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.080

Distribution Coefficient, logD

7.080

Water Solubility, LogSw

-5.87

Polar Surface Area

52.490

Acid Dissociation Constant (pKa)

19.74

Base Dissociation Constant (pKb)

1.31

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.20

4896-2745 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 4896-2745 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-2745?
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What is the minimum amount of 4896-2745 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-2745
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-2745
  • 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 4896-2745 available by request