D116-0161 Screening compound: N-[(2-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzoyl)-1H-1,2,4-triazol-5-amine

D116-0161 Screening compound: N-[(2-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
D116-0161 Screening compound: N-[(2-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzoyl)-1H-1,2,4-triazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0161
N-[(2-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzoyl)-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

D116-0161

Molecular Formula

C21H17ClN4O3 (C21 H17 ClN4 O3)

Compound Name

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

IUPAC name

N-[(2-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzoyl)-1H-124-triazol-5-amine

SMILES

COc(cc1)ccc1C(n1nc(-c2ccco2)nc1NCc(cccc1)c1Cl)=O

InChI

InChI=1S/C21H17ClN4O3/c1-28-16-10-8-14(9-11-16)20(27)26-21(23-13-15-5-2-3-6-17(15)22)24-19(25-26)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,24,25)

InChI Key

QMPIFXIZIMZEHX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14812040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.84

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.201

Distribution Coefficient, logD

4.201

Water Solubility, LogSw

-4.42

Polar Surface Area

65.349

Acid Dissociation Constant (pKa)

17.14

Base Dissociation Constant (pKb)

-1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

D116-0161 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

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)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • 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 D116-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0161?
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What is the minimum amount of D116-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0161
  • 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 D116-0161 available by request