4896-5389 Screening compound: 2-(2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-6-methoxyphenoxy)acetic acid

4896-5389 Screening compound: 2-(2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-6-methoxyphenoxy)acetic acid
4896-5389 Screening compound: 2-(2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-6-methoxyphenoxy)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5389
2-(2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-6-methoxyphenoxy)acetic acid

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

4896-5389

Molecular Formula

C26H21ClN4O5S (C26 H21 ClN4 O5 S)

Compound Name

2-(2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-6-methoxyphenoxy)acetic acid

IUPAC name

2-[2-(5-{[(4-chlorophenyl)methyl]sulfanyl}-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl)-6-methoxyphenoxy]acetic acid

SMILES

COc1cccc(C2Oc3nc(SCc(cc4)ccc4Cl)nnc3-c(cccc3)c3N2)c1OCC(O)=O

InChI

InChI=1S/C26H21ClN4O5S/c1-34-20-8-4-6-18(23(20)35-13-21(32)33)24-28-19-7-3-2-5-17(19)22-25(36-24)29-26(31-30-22)37-14-15-9-11-16(27)12-10-15/h2-12,24,28H,13-14H2,1H3,(H,32,33)/t24-/m0/s1

InChI Key

ORXJSIPDCVJXKX-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD03235521

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.705

Distribution Coefficient, logD

0.468

Water Solubility, LogSw

-4.67

Polar Surface Area

95.713

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

5.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.40

4896-5389 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antifungal Library (16415 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
Targets:
  • Kinases
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-5389 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5389?
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What is the minimum amount of 4896-5389 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5389
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5389
  • 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 4896-5389 available by request