C785-4279 Screening compound: N~1~-(3-bromobenzyl)-4-[2-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide

C785-4279 Screening compound: N~1~-(3-bromobenzyl)-4-[2-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide
C785-4279 Screening compound: N~1~-(3-bromobenzyl)-4-[2-ethyl-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 C785-4279
N~1~-(3-bromobenzyl)-4-[2-ethyl-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

C785-4279

Molecular Formula

C21H21BrN4O2S (C21 H21 BrN4 O2 S)

Compound Name

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

IUPAC name

N-[(3-bromophenyl)methyl]-4-{4-ethyl-9-oxo-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-10-yl}butanamide

SMILES

CCc1cc(n(C=NN(CCCC(NCc2cccc(Br)c2)=O)C2=O)c2c2)c2s1

InChI

InChI=1S/C21H21BrN4O2S/c1-2-16-10-17-19(29-16)11-18-21(28)26(24-13-25(17)18)8-4-7-20(27)23-12-14-5-3-6-15(22)9-14/h3,5-6,9-11,13H,2,4,7-8,12H2,1H3,(H,23,27)

InChI Key

WLWCHFIOEFXJIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14794957

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.184

Distribution Coefficient, logD

3.182

Water Solubility, LogSw

-3.30

Polar Surface Area

55.152

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

5.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C785-4279 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

CNS Targets (44014 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
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C785-4279 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C785-4279?
Check Price and Availability of C785-4279, 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 C785-4279 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C785-4279
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C785-4279
  • 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 C785-4279 available by request