4896-3657 Screening compound: N-{4-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine

4896-3657 Screening compound: N-{4-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine
4896-3657 Screening compound: N-{4-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3657
N-{4-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine

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

4896-3657

Molecular Formula

C25H23N5OS (C25 H23 N5 OS)

Compound Name

N-{4-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine

IUPAC name

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

SMILES

CN(C)c1ccc(C2Oc3nc(SCc4ccccc4)nnc3-c(cccc3)c3N2)cc1

InChI

InChI=1S/C25H23N5OS/c1-30(2)19-14-12-18(13-15-19)23-26-21-11-7-6-10-20(21)22-24(31-23)27-25(29-28-22)32-16-17-8-4-3-5-9-17/h3-15,23,26H,16H2,1-2H3/t23-/m0/s1

InChI Key

IWRNTRUANRBILT-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01929765

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.925

Distribution Coefficient, logD

4.917

Water Solubility, LogSw

-4.62

Polar Surface Area

54.831

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

8.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

4896-3657 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-3657 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3657?
Check Price and Availability of 4896-3657, 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 4896-3657 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3657
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3657
  • 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 4896-3657 available by request