4896-4458 Screening compound: 3-[(4-chlorobenzyl)sulfanyl]-6,6-dimethyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-4458 Screening compound: 3-[(4-chlorobenzyl)sulfanyl]-6,6-dimethyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-4458 Screening compound: 3-[(4-chlorobenzyl)sulfanyl]-6,6-dimethyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4458
3-[(4-chlorobenzyl)sulfanyl]-6,6-dimethyl-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

4896-4458

Molecular Formula

C19H17ClN4OS (C19 H17 ClN4 OS)

Compound Name

3-[(4-chlorobenzyl)sulfanyl]-6,6-dimethyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

5-{[(4-chlorophenyl)methyl]sulfanyl}-99-dimethyl-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CC1(C)Oc2nc(SCc(cc3)ccc3Cl)nnc2-c(cccc2)c2N1

InChI

InChI=1S/C19H17ClN4OS/c1-19(2)22-15-6-4-3-5-14(15)16-17(25-19)21-18(24-23-16)26-11-12-7-9-13(20)10-8-12/h3-10,22H,11H2,1-2H3

InChI Key

YYOUSWBTYMZZQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02376819

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.89

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.662

Distribution Coefficient, logD

4.662

Water Solubility, LogSw

-4.90

Polar Surface Area

50.932

Acid Dissociation Constant (pKa)

21.19

Base Dissociation Constant (pKb)

5.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

4896-4458 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 4896-4458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4458?
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What is the minimum amount of 4896-4458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4458
  • 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 4896-4458 available by request