5704-0154 Screening compound: 2-[7-acetyl-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-chlorophenyl acetate

5704-0154 Screening compound: 2-[7-acetyl-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-chlorophenyl acetate
5704-0154 Screening compound: 2-[7-acetyl-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-chlorophenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5704-0154
2-[7-acetyl-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-chlorophenyl 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

5704-0154

Molecular Formula

C22H19ClN4O4S (C22 H19 ClN4 O4 S)

Compound Name

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

IUPAC name

2-[10-acetyl-5-(ethylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-9-yl]-4-chlorophenyl acetate

SMILES

CCSc1nnc(-c(cccc2)c2N(C(c(cc(cc2)Cl)c2OC(C)=O)O2)C(C)=O)c2n1

InChI

InChI=1S/C22H19ClN4O4S/c1-4-32-22-24-20-19(25-26-22)15-7-5-6-8-17(15)27(12(2)28)21(31-20)16-11-14(23)9-10-18(16)30-13(3)29/h5-11,21H,4H2,1-3H3/t21-/m0/s1

InChI Key

WIACPTWMUBZIHR-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03708703

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.94

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.749

Distribution Coefficient, logD

3.749

Water Solubility, LogSw

-4.25

Polar Surface Area

75.477

Acid Dissociation Constant (pKa)

19.96

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

5704-0154 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 5704-0154 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5704-0154?
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What is the minimum amount of 5704-0154 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5704-0154
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5704-0154
  • 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 5704-0154 available by request