4896-3318 Screening compound: 3-(allylsulfanyl)-6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-3318 Screening compound: 3-(allylsulfanyl)-6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-3318 Screening compound: 3-(allylsulfanyl)-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 4896-3318
3-(allylsulfanyl)-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

4896-3318

Molecular Formula

C23H19ClN6OS (C23 H19 ClN6 OS)

Compound Name

3-(allylsulfanyl)-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

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

SMILES

Cc(c(C1Oc2nc(SCC=C)nnc2-c(cccc2)c2N1)c1Cl)nn1-c1ccccc1

InChI

InChI=1S/C23H19ClN6OS/c1-3-13-32-23-26-22-19(27-28-23)16-11-7-8-12-17(16)25-21(31-22)18-14(2)29-30(20(18)24)15-9-5-4-6-10-15/h3-12,21,25H,1,13H2,2H3/t21-/m0/s1

InChI Key

GCNPVFFCXSSQBL-NRFANRHFSA-N

MDL Number (MFCD)

MFCD01836990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.96

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

4.666

Distribution Coefficient, logD

4.666

Water Solubility, LogSw

-4.80

Polar Surface Area

67.097

Acid Dissociation Constant (pKa)

14.51

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.00

4896-3318 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-3318 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3318?
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What is the minimum amount of 4896-3318 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3318
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3318
  • 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 4896-3318 available by request