2049-1798 Screening compound: 3'-(butylthio)-7'H-spiro[cyclohexane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]

2049-1798 Screening compound: 3'-(butylthio)-7'H-spiro[cyclohexane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]
2049-1798 Screening compound: 3'-(butylthio)-7'H-spiro[cyclohexane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine] alternative view

Chemical Structure Depiction of ChemDiv screening compound 2049-1798
3'-(butylthio)-7'H-spiro[cyclohexane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]

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

2049-1798

Molecular Formula

C19H24N4OS (C19 H24 N4 OS)

Compound Name

3'-(butylthio)-7'H-spiro[cyclohexane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]

IUPAC name

5'-(butylsulfanyl)-8'-oxa-3'4'6'10'-tetraazaspiro[cyclohexane-19'-tricyclo[9.4.0.0^{27}]pentadecane]-1'(11')2'(7')3'5'12'14'-hexaene

SMILES

CCCCSc1nnc(-c(cccc2)c2NC2(CCCCC2)O2)c2n1

InChI

InChI=1S/C19H24N4OS/c1-2-3-13-25-18-20-17-16(22-23-18)14-9-5-6-10-15(14)21-19(24-17)11-7-4-8-12-19/h5-6,9-10,21H,2-4,7-8,11-13H2,1H3

InChI Key

KDALMMVZIYFPBF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01019334

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.998

Distribution Coefficient, logD

4.998

Water Solubility, LogSw

-4.62

Polar Surface Area

51.404

Acid Dissociation Constant (pKa)

21.33

Base Dissociation Constant (pKb)

2.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.60

2049-1798 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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 2049-1798 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2049-1798?
Check Price and Availability of 2049-1798, 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 2049-1798 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2049-1798
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2049-1798
  • 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 2049-1798 available by request