E513-0049 Screening compound: 2-(3,4-dimethoxyphenyl)-5-methyl-4-[(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)methyl]-1,3-oxazole

E513-0049 Screening compound: 2-(3,4-dimethoxyphenyl)-5-methyl-4-[(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)methyl]-1,3-oxazole
E513-0049 Screening compound: 2-(3,4-dimethoxyphenyl)-5-methyl-4-[(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)methyl]-1,3-oxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-0049
2-(3,4-dimethoxyphenyl)-5-methyl-4-[(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)methyl]-1,3-oxazole

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

E513-0049

Molecular Formula

C21H18N4O3S2 (C21 H18 N4 O3 S2)

Compound Name

2-(3,4-dimethoxyphenyl)-5-methyl-4-[(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)methyl]-1,3-oxazole

IUPAC name

9-({[2-(34-dimethoxyphenyl)-5-methyl-13-oxazol-4-yl]methyl}sulfanyl)-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaene

SMILES

Cc1c(CSc2nncn3c2cc2c3ccs2)nc(-c(cc2)cc(OC)c2OC)o1

InChI

InChI=1S/C21H18N4O3S2/c1-12-14(23-20(28-12)13-4-5-17(26-2)18(8-13)27-3)10-30-21-16-9-19-15(6-7-29-19)25(16)11-22-24-21/h4-9,11H,10H2,1-3H3

InChI Key

OAKNRISWPXLRTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14893383

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.741

Distribution Coefficient, logD

3.740

Water Solubility, LogSw

-4.04

Polar Surface Area

55.326

Acid Dissociation Constant (pKa)

28.33

Base Dissociation Constant (pKb)

-2.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

E513-0049 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Aging Library (44940 compounds)

Anti-Inflammatory Library (24602 compounds)

Antimitotic Tubulin Library (17355 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with E513-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-0049?
Check Price and Availability of E513-0049, 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 E513-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-0049
  • 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 E513-0049 available by request