4896-5077 Screening compound: 1-[3-(hexylsulfanyl)-6-(3-methyl-2-thienyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

4896-5077 Screening compound: 1-[3-(hexylsulfanyl)-6-(3-methyl-2-thienyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
4896-5077 Screening compound: 1-[3-(hexylsulfanyl)-6-(3-methyl-2-thienyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5077
1-[3-(hexylsulfanyl)-6-(3-methyl-2-thienyl)[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

4896-5077

Molecular Formula

C23H26N4O2S2 (C23 H26 N4 O2 S2)

Compound Name

1-[3-(hexylsulfanyl)-6-(3-methyl-2-thienyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

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

SMILES

CCCCCCSc1nnc(-c(cccc2)c2N(C(c2c(C)ccs2)O2)C(C)=O)c2n1

InChI

InChI=1S/C23H26N4O2S2/c1-4-5-6-9-13-31-23-24-21-19(25-26-23)17-10-7-8-11-18(17)27(16(3)28)22(29-21)20-15(2)12-14-30-20/h7-8,10-12,14,22H,4-6,9,13H2,1-3H3/t22-/m0/s1

InChI Key

PNVXPEWEUIYUSD-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02952015

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.944

Distribution Coefficient, logD

5.944

Water Solubility, LogSw

-5.37

Polar Surface Area

55.657

Acid Dissociation Constant (pKa)

22.04

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.10

4896-5077 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 4896-5077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5077?
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What is the minimum amount of 4896-5077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5077
  • 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 4896-5077 available by request