4896-4050 Screening compound: 3-bromo-5-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,2-benzenediol

4896-4050 Screening compound: 3-bromo-5-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,2-benzenediol
4896-4050 Screening compound: 3-bromo-5-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,2-benzenediol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4050
3-bromo-5-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,2-benzenediol

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

4896-4050

Molecular Formula

C18H14Br2N4O3S (C18 H14 Br2 N4 O3 S)

Compound Name

3-bromo-5-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,2-benzenediol

IUPAC name

3-bromo-5-[14-bromo-5-(ethylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]benzene-12-diol

SMILES

CCSc1nnc(-c(cc(cc2)Br)c2NC(c(cc2O)cc(Br)c2O)O2)c2n1

InChI

InChI=1S/C18H14Br2N4O3S/c1-2-28-18-22-17-14(23-24-18)10-7-9(19)3-4-12(10)21-16(27-17)8-5-11(20)15(26)13(25)6-8/h3-7,16,21,25-26H,2H2,1H3/t16-/m0/s1

InChI Key

NKUQWAAUDQSSER-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02071171

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.21

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.561

Distribution Coefficient, logD

4.392

Water Solubility, LogSw

-4.09

Polar Surface Area

84.325

Acid Dissociation Constant (pKa)

7.72

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

4896-4050 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4896-4050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4050?
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What is the minimum amount of 4896-4050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4050
  • 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 4896-4050 available by request