4896-5164 Screening compound: 1-[6-ethyl-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

4896-5164 Screening compound: 1-[6-ethyl-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
4896-5164 Screening compound: 1-[6-ethyl-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5164
1-[6-ethyl-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

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

4896-5164

Molecular Formula

C17H20N4O2S (C17 H20 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCC1Oc2nc(SCC)nnc2-c(cccc2)c2N1C(CC)=O

InChI

InChI=1S/C17H20N4O2S/c1-4-13(22)21-12-10-8-7-9-11(12)15-16(23-14(21)5-2)18-17(20-19-15)24-6-3/h7-10,14H,4-6H2,1-3H3/t14-/m0/s1

InChI Key

ZGGUNCKORJADFC-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD03080467

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.410

Distribution Coefficient, logD

3.410

Water Solubility, LogSw

-3.87

Polar Surface Area

54.110

Acid Dissociation Constant (pKa)

22.09

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.18

4896-5164 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4896-5164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5164?
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What is the minimum amount of 4896-5164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5164
  • 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 4896-5164 available by request