4896-2796 Screening compound: 2-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl acetate

4896-2796 Screening compound: 2-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl acetate
4896-2796 Screening compound: 2-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-2796
2-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl acetate

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

4896-2796

Molecular Formula

C23H22N4O4S (C23 H22 N4 O4 S)

Compound Name

2-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl acetate

IUPAC name

2-[10-acetyl-5-(propylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenyl acetate

SMILES

CCCSc1nnc(-c(cccc2)c2N(C(c(cccc2)c2OC(C)=O)O2)C(C)=O)c2n1

InChI

InChI=1S/C23H22N4O4S/c1-4-13-32-23-24-21-20(25-26-23)16-9-5-7-11-18(16)27(14(2)28)22(31-21)17-10-6-8-12-19(17)30-15(3)29/h5-12,22H,4,13H2,1-3H3/t22-/m0/s1

InChI Key

XEPXOWICMRPZIB-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02071205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.426

Distribution Coefficient, logD

3.426

Water Solubility, LogSw

-3.92

Polar Surface Area

75.477

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

4896-2796 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4896-2796 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4896-2796 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-2796
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-2796
  • 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 4896-2796 available by request