4896-3668 Screening compound: 3-(benzylsulfanyl)-6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-3668 Screening compound: 3-(benzylsulfanyl)-6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-3668 Screening compound: 3-(benzylsulfanyl)-6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3668
3-(benzylsulfanyl)-6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-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

4896-3668

Molecular Formula

C27H21ClN6OS (C27 H21 ClN6 OS)

Compound Name

3-(benzylsulfanyl)-6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

5-(benzylsulfanyl)-9-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

Cc(c(C1Oc2nc(SCc3ccccc3)nnc2-c(cccc2)c2N1)c1Cl)nn1-c1ccccc1

InChI

InChI=1S/C27H21ClN6OS/c1-17-22(24(28)34(33-17)19-12-6-3-7-13-19)25-29-21-15-9-8-14-20(21)23-26(35-25)30-27(32-31-23)36-16-18-10-4-2-5-11-18/h2-15,25,29H,16H2,1H3/t25-/m0/s1

InChI Key

KUCNQAWXKKEWKJ-VWLOTQADSA-N

MDL Number (MFCD)

MFCD01929774

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.02

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.213

Distribution Coefficient, logD

5.213

Water Solubility, LogSw

-5.54

Polar Surface Area

66.826

Acid Dissociation Constant (pKa)

14.51

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.10

4896-3668 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

PD-1/L1 Library (498 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Targets:
  • Others
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-3668 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3668?
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What is the minimum amount of 4896-3668 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3668
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3668
  • 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 4896-3668 available by request