D116-0016 Screening compound: 1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1H-1,2,4-triazol-5-amine

D116-0016 Screening compound: 1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1H-1,2,4-triazol-5-amine
D116-0016 Screening compound: 1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1H-1,2,4-triazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0016
1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1H-1,2,4-triazol-5-amine

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

D116-0016

Molecular Formula

C20H18N4O4S (C20 H18 N4 O4 S)

Compound Name

1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1H-1,2,4-triazol-5-amine

IUPAC name

1-(34-dimethoxybenzoyl)-3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1H-124-triazol-5-amine

SMILES

COc(ccc(C(n1nc(-c2ccco2)nc1NCc1cccs1)=O)c1)c1OC

InChI

InChI=1S/C20H18N4O4S/c1-26-15-8-7-13(11-17(15)27-2)19(25)24-20(21-12-14-5-4-10-29-14)22-18(23-24)16-6-3-9-28-16/h3-11H,12H2,1-2H3,(H,21,22,23)

InChI Key

OYLLCLQAQZOMDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07359468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.45

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

2.952

Distribution Coefficient, logD

2.952

Water Solubility, LogSw

-3.39

Polar Surface Area

74.085

Acid Dissociation Constant (pKa)

17.94

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

D116-0016 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

C-Met Library (15277 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Agro:
  • Agro
Targets:
  • Kinases
  • Proteases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D116-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0016?
Check Price and Availability of D116-0016, 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 D116-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0016
  • 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 D116-0016 available by request