4896-3383 Screening compound: 2-chloro-4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol

4896-3383 Screening compound: 2-chloro-4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol
4896-3383 Screening compound: 2-chloro-4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3383
2-chloro-4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol

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

4896-3383

Molecular Formula

C19H17ClN4O3S (C19 H17 ClN4 O3 S)

Compound Name

2-chloro-4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol

IUPAC name

2-chloro-4-[5-(ethylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-6-methoxyphenol

SMILES

CCSc1nnc(-c(cccc2)c2NC(c(cc2OC)cc(Cl)c2O)O2)c2n1

InChI

InChI=1S/C19H17ClN4O3S/c1-3-28-19-22-18-15(23-24-19)11-6-4-5-7-13(11)21-17(27-18)10-8-12(20)16(25)14(9-10)26-2/h4-9,17,21,25H,3H2,1-2H3/t17-/m0/s1

InChI Key

AFVUGIBTMUOLFR-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD01835245

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.89

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.296

Distribution Coefficient, logD

4.224

Water Solubility, LogSw

-4.24

Polar Surface Area

75.407

Acid Dissociation Constant (pKa)

8.15

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.10

4896-3383 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antifungal Library (16415 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 4896-3383 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3383?
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What is the minimum amount of 4896-3383 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3383
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3383
  • 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 4896-3383 available by request