C785-1891 Screening compound: 2-[5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N~1~-[3-(4-methylpiperazino)propyl]acetamide

C785-1891 Screening compound: 2-[5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N~1~-[3-(4-methylpiperazino)propyl]acetamide
C785-1891 Screening compound: 2-[5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N~1~-[3-(4-methylpiperazino)propyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C785-1891
2-[5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N~1~-[3-(4-methylpiperazino)propyl]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

C785-1891

Molecular Formula

C20H28N6O2S (C20 H28 N6 O2 S)

Compound Name

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

IUPAC name

2-{12-ethyl-9-oxo-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-10-yl}-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

SMILES

CCC(n1c2cc3c1ccs3)=NN(CC(NCCCN1CCN(C)CC1)=O)C2=O

InChI

InChI=1S/C20H28N6O2S/c1-3-18-22-25(20(28)16-13-17-15(26(16)18)5-12-29-17)14-19(27)21-6-4-7-24-10-8-23(2)9-11-24/h5,12-13H,3-4,6-11,14H2,1-2H3,(H,21,27)

InChI Key

GVHVLFUPLDUASC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14794581

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.582

Distribution Coefficient, logD

-0.622

Water Solubility, LogSw

-2.32

Polar Surface Area

63.258

Acid Dissociation Constant (pKa)

16.02

Base Dissociation Constant (pKb)

8.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.00

C785-1891 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C785-1891 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C785-1891?
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What is the minimum amount of C785-1891 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C785-1891
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C785-1891
  • 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 C785-1891 available by request