C785-3128 Screening compound: N~1~-(5-bromo-2-methoxybenzyl)-2-[5-ethyl-2-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide

C785-3128 Screening compound: N~1~-(5-bromo-2-methoxybenzyl)-2-[5-ethyl-2-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide
C785-3128 Screening compound: N~1~-(5-bromo-2-methoxybenzyl)-2-[5-ethyl-2-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C785-3128
N~1~-(5-bromo-2-methoxybenzyl)-2-[5-ethyl-2-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]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

C785-3128

Molecular Formula

C21H21BrN4O3S (C21 H21 BrN4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCC(n1c2cc3c1cc(C)s3)=NN(CC(NCc(cc(cc1)Br)c1OC)=O)C2=O

InChI

InChI=1S/C21H21BrN4O3S/c1-4-19-24-25(21(28)16-9-18-15(26(16)19)7-12(2)30-18)11-20(27)23-10-13-8-14(22)5-6-17(13)29-3/h5-9H,4,10-11H2,1-3H3,(H,23,27)

InChI Key

PDDMACGFQSXRDM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14794773

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.116

Distribution Coefficient, logD

4.116

Water Solubility, LogSw

-4.32

Polar Surface Area

63.588

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

3.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C785-3128 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C785-3128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C785-3128?
Check Price and Availability of C785-3128, 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 C785-3128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C785-3128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C785-3128
  • 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 C785-3128 available by request