E513-0803 Screening compound: N~1~-(2-methoxyphenyl)-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide

E513-0803 Screening compound: N~1~-(2-methoxyphenyl)-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide
E513-0803 Screening compound: N~1~-(2-methoxyphenyl)-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-0803
N~1~-(2-methoxyphenyl)-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide

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

E513-0803

Molecular Formula

C18H16N4O2S2 (C18 H16 N4 O2 S2)

Compound Name

N~1~-(2-methoxyphenyl)-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide

IUPAC name

N-(2-methoxyphenyl)-2-({12-methyl-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaen-9-yl}sulfanyl)acetamide

SMILES

Cc(n1c2cc3c1ccs3)nnc2SCC(Nc(cccc1)c1OC)=O

InChI

InChI=1S/C18H16N4O2S2/c1-11-20-21-18(14-9-16-13(22(11)14)7-8-25-16)26-10-17(23)19-12-5-3-4-6-15(12)24-2/h3-9H,10H2,1-2H3,(H,19,23)

InChI Key

NCFVINBQOHQTPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14893430

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.864

Distribution Coefficient, logD

2.862

Water Solubility, LogSw

-3.33

Polar Surface Area

52.196

Acid Dissociation Constant (pKa)

11.27

Base Dissociation Constant (pKb)

5.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

E513-0803 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Immunological Library (6760 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with E513-0803 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-0803?
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What is the minimum amount of E513-0803 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-0803
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-0803
  • 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 E513-0803 available by request