4896-4360 Screening compound: N,N-diethyl-N-{4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-3-methoxyphenyl}amine

4896-4360 Screening compound: N,N-diethyl-N-{4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-3-methoxyphenyl}amine
4896-4360 Screening compound: N,N-diethyl-N-{4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-3-methoxyphenyl}amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4360
N,N-diethyl-N-{4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-3-methoxyphenyl}amine

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

4896-4360

Molecular Formula

C23H27N5O2S (C23 H27 N5 O2 S)

Compound Name

N,N-diethyl-N-{4-[3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-3-methoxyphenyl}amine

IUPAC name

NN-diethyl-4-[5-(ethylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-3-methoxyaniline

SMILES

CCN(CC)c1cc(OC)c(C2Oc3nc(SCC)nnc3-c(cccc3)c3N2)cc1

InChI

InChI=1S/C23H27N5O2S/c1-5-28(6-2)15-12-13-17(19(14-15)29-4)21-24-18-11-9-8-10-16(18)20-22(30-21)25-23(27-26-20)31-7-3/h8-14,21,24H,5-7H2,1-4H3/t21-/m0/s1

InChI Key

JQYPHNORTUERJZ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02222448

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.956

Distribution Coefficient, logD

4.742

Water Solubility, LogSw

-4.67

Polar Surface Area

62.664

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

7.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

4896-4360 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antifungal Library (16415 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
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4360 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4360?
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What is the minimum amount of 4896-4360 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4360
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4360
  • 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 4896-4360 available by request