4896-2906 Screening compound: 2-chloro-6-methoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

4896-2906 Screening compound: 2-chloro-6-methoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
4896-2906 Screening compound: 2-chloro-6-methoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-2906
2-chloro-6-methoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

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

4896-2906

Molecular Formula

C18H15ClN4O3S (C18 H15 ClN4 O3 S)

Compound Name

2-chloro-6-methoxy-4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

IUPAC name

2-chloro-6-methoxy-4-[5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenol

SMILES

COc1cc(C2Oc3nc(SC)nnc3-c(cccc3)c3N2)cc(Cl)c1O

InChI

InChI=1S/C18H15ClN4O3S/c1-25-13-8-9(7-11(19)15(13)24)16-20-12-6-4-3-5-10(12)14-17(26-16)21-18(27-2)23-22-14/h3-8,16,20,24H,1-2H3/t16-/m0/s1

InChI Key

WRTZYORNBBWFMQ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD01648233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.86

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.896

Distribution Coefficient, logD

3.824

Water Solubility, LogSw

-3.98

Polar Surface Area

75.407

Acid Dissociation Constant (pKa)

8.15

Base Dissociation Constant (pKb)

-0.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

4896-2906 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 4896-2906 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-2906?
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What is the minimum amount of 4896-2906 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-2906
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-2906
  • 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 4896-2906 available by request