2049-0174 Screening compound: 5-bromo-3'-(methylthio)-7'H-spiro[indole-3,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepin]-2(1H)-one

2049-0174 Screening compound: 5-bromo-3'-(methylthio)-7'H-spiro[indole-3,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepin]-2(1H)-one
2049-0174 Screening compound: 5-bromo-3'-(methylthio)-7'H-spiro[indole-3,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepin]-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 2049-0174
5-bromo-3'-(methylthio)-7'H-spiro[indole-3,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepin]-2(1H)-one

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

2049-0174

Molecular Formula

C18H12BrN5O2S (C18 H12 BrN5 O2 S)

Compound Name

5-bromo-3'-(methylthio)-7'H-spiro[indole-3,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepin]-2(1H)-one

IUPAC name

5-bromo-5'-(methylsulfanyl)-12-dihydro-8'-oxa-3'4'6'10'-tetraazaspiro[indole-39'-tricyclo[9.4.0.0^{27}]pentadecane]-1'(11')2'(7')3'5'12'14'-hexaen-2-one

SMILES

CSc1nnc(-c(cccc2)c2NC(c(cc(cc2)Br)c2N2)(C2=O)O2)c2n1

InChI

InChI=1S/C18H12BrN5O2S/c1-27-17-21-15-14(23-24-17)10-4-2-3-5-12(10)22-18(26-15)11-8-9(19)6-7-13(11)20-16(18)25/h2-8,22H,1H3,(H,20,25)/t18-/m0/s1

InChI Key

AIGZTBAEIUTKPW-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00615566

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.955

Distribution Coefficient, logD

3.954

Water Solubility, LogSw

-4.11

Polar Surface Area

78.003

Acid Dissociation Constant (pKa)

9.96

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.10

2049-0174 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Others
  • Kinases
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 2049-0174 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2049-0174?
Check Price and Availability of 2049-0174, 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 2049-0174 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2049-0174
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2049-0174
  • 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 2049-0174 available by request