4896-5276 Screening compound: 1-[6-(2-chloro-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

4896-5276 Screening compound: 1-[6-(2-chloro-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
4896-5276 Screening compound: 1-[6-(2-chloro-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5276
1-[6-(2-chloro-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[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

4896-5276

Molecular Formula

C21H19ClN4O4S (C21 H19 ClN4 O4 S)

Compound Name

1-[6-(2-chloro-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[9-(2-chloro-45-dimethoxyphenyl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]ethan-1-one

SMILES

CC(N(C(c(cc(c(OC)c1)OC)c1Cl)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C21H19ClN4O4S/c1-11(27)26-15-8-6-5-7-12(15)18-19(23-21(31-4)25-24-18)30-20(26)13-9-16(28-2)17(29-3)10-14(13)22/h5-10,20H,1-4H3/t20-/m0/s1

InChI Key

LSXKPNCJVZJHNH-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02376390

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.93

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.258

Distribution Coefficient, logD

3.258

Water Solubility, LogSw

-3.72

Polar Surface Area

69.900

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

4896-5276 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 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 4896-5276 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5276?
Check Price and Availability of 4896-5276, 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 4896-5276 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5276
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5276
  • 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 4896-5276 available by request