C785-2801 Screening compound: N~1~-[2-(ethylanilino)ethyl]-4-[5-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide

C785-2801 Screening compound: N~1~-[2-(ethylanilino)ethyl]-4-[5-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide
C785-2801 Screening compound: N~1~-[2-(ethylanilino)ethyl]-4-[5-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C785-2801
N~1~-[2-(ethylanilino)ethyl]-4-[5-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide

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

C785-2801

Molecular Formula

C23H27N5O2S (C23 H27 N5 O2 S)

Compound Name

N~1~-[2-(ethylanilino)ethyl]-4-[5-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide

IUPAC name

N-{2-[ethyl(phenyl)amino]ethyl}-4-{12-methyl-9-oxo-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-10-yl}butanamide

SMILES

CCN(CCNC(CCCN(C1=O)N=C(C)n2c1cc1c2ccs1)=O)c1ccccc1

InChI

InChI=1S/C23H27N5O2S/c1-3-26(18-8-5-4-6-9-18)14-12-24-22(29)10-7-13-27-23(30)20-16-21-19(11-15-31-21)28(20)17(2)25-27/h4-6,8-9,11,15-16H,3,7,10,12-14H2,1-2H3,(H,24,29)

InChI Key

KFZZPXKOKODQDZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14794713

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.409

Distribution Coefficient, logD

2.405

Water Solubility, LogSw

-2.83

Polar Surface Area

57.676

Acid Dissociation Constant (pKa)

14.72

Base Dissociation Constant (pKb)

7.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

C785-2801 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein-Protein Interaction Library (218420 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
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C785-2801 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C785-2801?
Check Price and Availability of C785-2801, 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 C785-2801 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C785-2801
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C785-2801
  • 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 C785-2801 available by request