4896-3758 Screening compound: 1-[6-(2-chloro-4,5-dimethoxyphenyl)-3-(propylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

4896-3758 Screening compound: 1-[6-(2-chloro-4,5-dimethoxyphenyl)-3-(propylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
4896-3758 Screening compound: 1-[6-(2-chloro-4,5-dimethoxyphenyl)-3-(propylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3758
1-[6-(2-chloro-4,5-dimethoxyphenyl)-3-(propylsulfanyl)[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

4896-3758

Molecular Formula

C23H23ClN4O4S (C23 H23 ClN4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCCSc1nnc(-c(cccc2)c2N(C(c(cc(c(OC)c2)OC)c2Cl)O2)C(C)=O)c2n1

InChI

InChI=1S/C23H23ClN4O4S/c1-5-10-33-23-25-21-20(26-27-23)14-8-6-7-9-17(14)28(13(2)29)22(32-21)15-11-18(30-3)19(31-4)12-16(15)24/h6-9,11-12,22H,5,10H2,1-4H3/t22-/m0/s1

InChI Key

KGRXBWBRGCDOKS-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02168435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.98

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.991

Distribution Coefficient, logD

3.991

Water Solubility, LogSw

-4.41

Polar Surface Area

69.900

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

4896-3758 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 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 4896-3758 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3758?
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What is the minimum amount of 4896-3758 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3758
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3758
  • 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 4896-3758 available by request