2049-1859 Screening compound: 1-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-naphthyl methyl ether

2049-1859 Screening compound: 1-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-naphthyl methyl ether
2049-1859 Screening compound: 1-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-naphthyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 2049-1859
1-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-naphthyl methyl ether

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

2049-1859

Molecular Formula

C25H24N4O2S (C25 H24 N4 O2 S)

Compound Name

1-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-naphthyl methyl ether

IUPAC name

5-(butylsulfanyl)-9-(2-methoxynaphthalen-1-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCCSc1nnc(-c(cccc2)c2NC(c(c2ccccc2cc2)c2OC)O2)c2n1

InChI

InChI=1S/C25H24N4O2S/c1-3-4-15-32-25-27-24-22(28-29-25)18-11-7-8-12-19(18)26-23(31-24)21-17-10-6-5-9-16(17)13-14-20(21)30-2/h5-14,23,26H,3-4,15H2,1-2H3/t23-/m0/s1

InChI Key

FBZLUDFNVBSBLW-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01019943

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.060

Distribution Coefficient, logD

6.060

Water Solubility, LogSw

-6.67

Polar Surface Area

59.656

Acid Dissociation Constant (pKa)

17.01

Base Dissociation Constant (pKb)

3.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

2049-1859 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 2049-1859 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2049-1859?
Check Price and Availability of 2049-1859, 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 2049-1859 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2049-1859
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2049-1859
  • 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 2049-1859 available by request