4896-3916 Screening compound: 3-[10-bromo-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

4896-3916 Screening compound: 3-[10-bromo-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
4896-3916 Screening compound: 3-[10-bromo-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3916
3-[10-bromo-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

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

4896-3916

Molecular Formula

C20H19BrN4O2S (C20 H19 BrN4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCSc1nnc(-c(cc(cc2)Br)c2NC(c2cc(O)ccc2)O2)c2n1

InChI

InChI=1S/C20H19BrN4O2S/c1-2-3-9-28-20-23-19-17(24-25-20)15-11-13(21)7-8-16(15)22-18(27-19)12-5-4-6-14(26)10-12/h4-8,10-11,18,22,26H,2-3,9H2,1H3/t18-/m1/s1

InChI Key

VOBZVZPCTMGUEF-GOSISDBHSA-N

MDL Number (MFCD)

MFCD02222647

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.514

Distribution Coefficient, logD

5.499

Water Solubility, LogSw

-5.16

Polar Surface Area

69.914

Acid Dissociation Constant (pKa)

8.84

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

4896-3916 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 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
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-3916 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3916?
Check Price and Availability of 4896-3916, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4896-3916 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3916
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3916
  • 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 4896-3916 available by request