4896-4107 Screening compound: 1-{4-[7-acetyl-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6(6H)-yl]-3-phenyl-1H-pyrazol-1-yl}-1-ethanone

4896-4107 Screening compound: 1-{4-[7-acetyl-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6(6H)-yl]-3-phenyl-1H-pyrazol-1-yl}-1-ethanone
4896-4107 Screening compound: 1-{4-[7-acetyl-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6(6H)-yl]-3-phenyl-1H-pyrazol-1-yl}-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4107
1-{4-[7-acetyl-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6(6H)-yl]-3-phenyl-1H-pyrazol-1-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

4896-4107

Molecular Formula

C25H22N6O3S (C25 H22 N6 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCSc1nnc(-c(cccc2)c2N(C(c2cn(C(C)=O)nc2-c2ccccc2)O2)C(C)=O)c2n1

InChI

InChI=1S/C25H22N6O3S/c1-4-35-25-26-23-22(27-28-25)18-12-8-9-13-20(18)31(16(3)33)24(34-23)19-14-30(15(2)32)29-21(19)17-10-6-5-7-11-17/h5-14,24H,4H2,1-3H3/t24-/m0/s1

InChI Key

UFLOUZQYTVXGRO-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD02168423

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.935

Distribution Coefficient, logD

2.935

Water Solubility, LogSw

-3.46

Polar Surface Area

83.207

Acid Dissociation Constant (pKa)

15.55

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

4896-4107 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antifungal Library (16415 compounds)

BRD4 Targeted Library (4534 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
  • Infections
  • Immune system
  • animal
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Kinases
  • Others
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4107 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4107?
Check Price and Availability of 4896-4107, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4896-4107 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4107
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4107
  • 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 4896-4107 available by request