4896-3735 Screening compound: 2-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-(acetyloxy)phenyl acetate

4896-3735 Screening compound: 2-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-(acetyloxy)phenyl acetate
4896-3735 Screening compound: 2-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-(acetyloxy)phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3735
2-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-(acetyloxy)phenyl acetate

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

4896-3735

Molecular Formula

C26H26N4O6S (C26 H26 N4 O6 S)

Compound Name

2-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-(acetyloxy)phenyl acetate

IUPAC name

4-[10-acetyl-5-(butylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-3-(acetyloxy)phenyl acetate

SMILES

CCCCSc1nnc(-c(cccc2)c2N(C(c(ccc(OC(C)=O)c2)c2OC(C)=O)O2)C(C)=O)c2n1

InChI

InChI=1S/C26H26N4O6S/c1-5-6-13-37-26-27-24-23(28-29-26)19-9-7-8-10-21(19)30(15(2)31)25(36-24)20-12-11-18(34-16(3)32)14-22(20)35-17(4)33/h7-12,14,25H,5-6,13H2,1-4H3/t25-/m0/s1

InChI Key

YKPTZAUYFKVQKA-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02326622

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.58

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.626

Distribution Coefficient, logD

3.626

Water Solubility, LogSw

-3.83

Polar Surface Area

96.228

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

4896-3735 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-3735 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3735?
Check Price and Availability of 4896-3735, 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 4896-3735 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3735
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3735
  • 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 4896-3735 available by request