C785-3659 Screening compound: N~1~-[3-(3,5-dimethylpiperidino)propyl]-2-[2-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide

C785-3659 Screening compound: N~1~-[3-(3,5-dimethylpiperidino)propyl]-2-[2-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide
C785-3659 Screening compound: N~1~-[3-(3,5-dimethylpiperidino)propyl]-2-[2-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 C785-3659
N~1~-[3-(3,5-dimethylpiperidino)propyl]-2-[2-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

C785-3659

Molecular Formula

C22H31N5O2S (C22 H31 N5 O2 S)

Compound Name

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

IUPAC name

N-[3-(35-dimethylpiperidin-1-yl)propyl]-2-{4-ethyl-9-oxo-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-10-yl}acetamide

SMILES

CCc1cc(n(C=NN(CC(NCCCN2CC(C)CC(C)C2)=O)C2=O)c2c2)c2s1

InChI

InChI=1S/C22H31N5O2S/c1-4-17-9-18-20(30-17)10-19-22(29)27(24-14-26(18)19)13-21(28)23-6-5-7-25-11-15(2)8-16(3)12-25/h9-10,14-16H,4-8,11-13H2,1-3H3,(H,23,28)

InChI Key

DBXRBZHNQFLVLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14794868

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.549

Distribution Coefficient, logD

-0.056

Water Solubility, LogSw

-2.76

Polar Surface Area

58.864

Acid Dissociation Constant (pKa)

16.02

Base Dissociation Constant (pKb)

10.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

59.10

C785-3659 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C785-3659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C785-3659?
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What is the minimum amount of C785-3659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C785-3659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C785-3659
  • 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 C785-3659 available by request