C785-1986 Screening compound: 5-ethyl-7-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

C785-1986 Screening compound: 5-ethyl-7-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one
C785-1986 Screening compound: 5-ethyl-7-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C785-1986
5-ethyl-7-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

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

C785-1986

Molecular Formula

C24H27N5O2S (C24 H27 N5 O2 S)

Compound Name

5-ethyl-7-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

IUPAC name

12-ethyl-10-{2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl}-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-9-one

SMILES

CCC(n1c2cc3c1ccs3)=NN(CC(N(CC1)CC(C)N1c1cc(C)ccc1)=O)C2=O

InChI

InChI=1S/C24H27N5O2S/c1-4-22-25-28(24(31)20-13-21-19(29(20)22)8-11-32-21)15-23(30)26-9-10-27(17(3)14-26)18-7-5-6-16(2)12-18/h5-8,11-13,17H,4,9-10,14-15H2,1-3H3/t17-/m0/s1

InChI Key

XHNOAKZMTDYWDX-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14794633

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.551

Distribution Coefficient, logD

3.550

Water Solubility, LogSw

-3.58

Polar Surface Area

50.357

Acid Dissociation Constant (pKa)

19.13

Base Dissociation Constant (pKb)

4.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

C785-1986 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Human Transcription Factors Annotated Library (5098 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C785-1986 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C785-1986?
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What is the minimum amount of C785-1986 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C785-1986
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C785-1986
  • 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 C785-1986 available by request