4896-4572 Screening compound: 1-[6-(2-butoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

4896-4572 Screening compound: 1-[6-(2-butoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
4896-4572 Screening compound: 1-[6-(2-butoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4572
1-[6-(2-butoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

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

4896-4572

Molecular Formula

C24H26N4O3S (C24 H26 N4 O3 S)

Compound Name

1-[6-(2-butoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

IUPAC name

1-[9-(2-butoxyphenyl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]propan-1-one

SMILES

CCCCOc1c(C2Oc3nc(SC)nnc3-c(cccc3)c3N2C(CC)=O)cccc1

InChI

InChI=1S/C24H26N4O3S/c1-4-6-15-30-19-14-10-8-12-17(19)23-28(20(29)5-2)18-13-9-7-11-16(18)21-22(31-23)25-24(32-3)27-26-21/h7-14,23H,4-6,15H2,1-3H3/t23-/m0/s1

InChI Key

KIKDWUZUCPFLSC-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD02376913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.405

Distribution Coefficient, logD

5.405

Water Solubility, LogSw

-5.42

Polar Surface Area

61.148

Acid Dissociation Constant (pKa)

20.93

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

4896-4572 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4572 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4572?
Check Price and Availability of 4896-4572, 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 4896-4572 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4572
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4572
  • 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 4896-4572 available by request