4896-3895 Screening compound: 10-bromo-3-(butylsulfanyl)-6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-3895 Screening compound: 10-bromo-3-(butylsulfanyl)-6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-3895 Screening compound: 10-bromo-3-(butylsulfanyl)-6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3895
10-bromo-3-(butylsulfanyl)-6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

4896-3895

Molecular Formula

C19H18BrN5OS (C19 H18 BrN5 OS)

Compound Name

10-bromo-3-(butylsulfanyl)-6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

14-bromo-5-(butylsulfanyl)-9-(pyridin-2-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCCSc1nnc(-c(cc(cc2)Br)c2NC(c2ncccc2)O2)c2n1

InChI

InChI=1S/C19H18BrN5OS/c1-2-3-10-27-19-23-18-16(24-25-19)13-11-12(20)7-8-14(13)22-17(26-18)15-6-4-5-9-21-15/h4-9,11,17,22H,2-3,10H2,1H3/t17-/m1/s1

InChI Key

HKDABOBJFBJBHC-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD02222417

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.715

Distribution Coefficient, logD

4.715

Water Solubility, LogSw

-4.48

Polar Surface Area

61.345

Acid Dissociation Constant (pKa)

17.11

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.30

4896-3895 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 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 4896-3895 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3895?
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What is the minimum amount of 4896-3895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3895
  • 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 4896-3895 available by request