4896-3347 Screening compound: 1-[6-(3-bromophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

4896-3347 Screening compound: 1-[6-(3-bromophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
4896-3347 Screening compound: 1-[6-(3-bromophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3347
1-[6-(3-bromophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

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

4896-3347

Molecular Formula

C20H17BrN4O2S (C20 H17 BrN4 O2 S)

Compound Name

1-[6-(3-bromophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[9-(3-bromophenyl)-5-(ethylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]ethan-1-one

SMILES

CCSc1nnc(-c(cccc2)c2N(C(c2cccc(Br)c2)O2)C(C)=O)c2n1

InChI

InChI=1S/C20H17BrN4O2S/c1-3-28-20-22-18-17(23-24-20)15-9-4-5-10-16(15)25(12(2)26)19(27-18)13-7-6-8-14(21)11-13/h4-11,19H,3H2,1-2H3/t19-/m0/s1

InChI Key

OZGYUTNSQVZQPX-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02222544

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.403

Distribution Coefficient, logD

4.403

Water Solubility, LogSw

-4.41

Polar Surface Area

54.639

Acid Dissociation Constant (pKa)

19.96

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

4896-3347 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 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 4896-3347 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3347?
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What is the minimum amount of 4896-3347 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3347
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3347
  • 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 4896-3347 available by request