4896-0162 Screening compound: 6-(4-methoxyphenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-0162 Screening compound: 6-(4-methoxyphenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-0162 Screening compound: 6-(4-methoxyphenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-0162
6-(4-methoxyphenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

4896-0162

Molecular Formula

C18H16N4O2S (C18 H16 N4 O2 S)

Compound Name

6-(4-methoxyphenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-(4-methoxyphenyl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

COc1ccc(C2Oc3nc(SC)nnc3-c(cccc3)c3N2)cc1

InChI

InChI=1S/C18H16N4O2S/c1-23-12-9-7-11(8-10-12)16-19-14-6-4-3-5-13(14)15-17(24-16)20-18(25-2)22-21-15/h3-10,16,19H,1-2H3/t16-/m0/s1

InChI Key

OJOPQRJVAGUSCM-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00609082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.611

Distribution Coefficient, logD

3.611

Water Solubility, LogSw

-3.88

Polar Surface Area

59.841

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

4896-0162 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 4896-0162 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-0162?
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What is the minimum amount of 4896-0162 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-0162
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-0162
  • 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 4896-0162 available by request