C785-1988 Screening compound: N~1~-benzyl-N~1~-ethyl-2-[5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide

C785-1988 Screening compound: N~1~-benzyl-N~1~-ethyl-2-[5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide
C785-1988 Screening compound: N~1~-benzyl-N~1~-ethyl-2-[5-ethyl-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 C785-1988
N~1~-benzyl-N~1~-ethyl-2-[5-ethyl-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

C785-1988

Molecular Formula

C21H22N4O2S (C21 H22 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCC(n1c2cc3c1ccs3)=NN(CC(N(CC)Cc1ccccc1)=O)C2=O

InChI

InChI=1S/C21H22N4O2S/c1-3-19-22-24(21(27)17-12-18-16(25(17)19)10-11-28-18)14-20(26)23(4-2)13-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3

InChI Key

QKFXUNOTKKDDFK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14794635

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.975

Distribution Coefficient, logD

2.975

Water Solubility, LogSw

-3.16

Polar Surface Area

47.166

Acid Dissociation Constant (pKa)

18.55

Base Dissociation Constant (pKb)

1.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C785-1988 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Epigenetic
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic

References: we are preparing a list of scientific research reports with C785-1988 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C785-1988?
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What is the minimum amount of C785-1988 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C785-1988
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C785-1988
  • 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 C785-1988 available by request