D116-0029 Screening compound: 3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine

D116-0029 Screening compound: 3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
D116-0029 Screening compound: 3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0029
3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1-(3,4,5-trimethoxybenzoyl)-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

D116-0029

Molecular Formula

C21H20N4O5S (C21 H20 N4 O5 S)

Compound Name

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

IUPAC name

3-(furan-2-yl)-N-[(thiophen-2-yl)methyl]-1-(345-trimethoxybenzoyl)-1H-124-triazol-5-amine

SMILES

COc1cc(C(n2nc(-c3ccco3)nc2NCc2cccs2)=O)cc(OC)c1OC

InChI

InChI=1S/C21H20N4O5S/c1-27-16-10-13(11-17(28-2)18(16)29-3)20(26)25-21(22-12-14-6-5-9-31-14)23-19(24-25)15-7-4-8-30-15/h4-11H,12H2,1-3H3,(H,22,23,24)

InChI Key

HKHIRSCZKHHLBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07393318

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.126

Distribution Coefficient, logD

3.126

Water Solubility, LogSw

-3.34

Polar Surface Area

81.802

Acid Dissociation Constant (pKa)

17.94

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

D116-0029 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D116-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0029?
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What is the minimum amount of D116-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0029
  • 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 D116-0029 available by request