5617-0193 Screening compound: 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

5617-0193 Screening compound: 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
5617-0193 Screening compound: 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5617-0193
4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

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

5617-0193

Molecular Formula

C20H16N4O4S (C20 H16 N4 O4 S)

Compound Name

4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

IUPAC name

4-[10-acetyl-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-9-yl]benzoic acid

SMILES

CC(N(C(c(cc1)ccc1C(O)=O)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C20H16N4O4S/c1-11(25)24-15-6-4-3-5-14(15)16-17(21-20(29-2)23-22-16)28-18(24)12-7-9-13(10-8-12)19(26)27/h3-10,18H,1-2H3,(H,26,27)/t18-/m0/s1

InChI Key

XZIYGIHBIYCJCD-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02376419

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.035

Distribution Coefficient, logD

0.063

Water Solubility, LogSw

-3.34

Polar Surface Area

83.047

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

5617-0193 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Dark Chemical Matter Library (18430 compounds)

Integrin Receptors Targeted library (1715 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Agro:
  • Agro
Structure:
  • Pool
  • Mimetics
Targets:
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with 5617-0193 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5617-0193?
Check Price and Availability of 5617-0193, 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 5617-0193 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5617-0193
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5617-0193
  • 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 5617-0193 available by request