4896-4596 Screening compound: 1-[3-(pentylsulfanyl)-6-(3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

4896-4596 Screening compound: 1-[3-(pentylsulfanyl)-6-(3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
4896-4596 Screening compound: 1-[3-(pentylsulfanyl)-6-(3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4596
1-[3-(pentylsulfanyl)-6-(3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

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

4896-4596

Molecular Formula

C26H26N6O2S (C26 H26 N6 O2 S)

Compound Name

1-[3-(pentylsulfanyl)-6-(3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[5-(pentylsulfanyl)-9-(3-phenyl-1H-pyrazol-4-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]ethan-1-one

SMILES

CCCCCSc1nnc(-c(cccc2)c2N(C(c2c[nH]nc2-c2ccccc2)O2)C(C)=O)c2n1

InChI

InChI=1S/C26H26N6O2S/c1-3-4-10-15-35-26-28-24-23(30-31-26)19-13-8-9-14-21(19)32(17(2)33)25(34-24)20-16-27-29-22(20)18-11-6-5-7-12-18/h5-9,11-14,16,25H,3-4,10,15H2,1-2H3,(H,27,29)/t25-/m0/s1

InChI Key

XBQZXKYUISHTJB-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02376937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.218

Distribution Coefficient, logD

5.218

Water Solubility, LogSw

-5.03

Polar Surface Area

78.829

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

4896-4596 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4596?
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What is the minimum amount of 4896-4596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4596
  • 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 4896-4596 available by request