2049-1795 Screening compound: 2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propyl ether

2049-1795 Screening compound: 2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propyl ether
2049-1795 Screening compound: 2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 2049-1795
2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propyl 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

2049-1795

Molecular Formula

C23H26N4O2S (C23 H26 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCSc1nnc(-c(cccc2)c2NC(c(cccc2)c2OCCC)O2)c2n1

InChI

InChI=1S/C23H26N4O2S/c1-3-5-15-30-23-25-22-20(26-27-23)16-10-6-8-12-18(16)24-21(29-22)17-11-7-9-13-19(17)28-14-4-2/h6-13,21,24H,3-5,14-15H2,1-2H3/t21-/m0/s1

InChI Key

WBJOKGUIGKXOSV-NRFANRHFSA-N

MDL Number (MFCD)

MFCD01019995

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.235

Distribution Coefficient, logD

6.235

Water Solubility, LogSw

-5.61

Polar Surface Area

59.802

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

2049-1795 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 2049-1795 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2049-1795?
Check Price and Availability of 2049-1795, 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 2049-1795 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2049-1795
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2049-1795
  • 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 2049-1795 available by request