D116-0028 Screening compound: 1-[3-(furan-2-yl)-5-{[(thiophen-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one

D116-0028 Screening compound: 1-[3-(furan-2-yl)-5-{[(thiophen-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
D116-0028 Screening compound: 1-[3-(furan-2-yl)-5-{[(thiophen-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0028
1-[3-(furan-2-yl)-5-{[(thiophen-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-phenoxypropan-1-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

D116-0028

Molecular Formula

C20H18N4O3S (C20 H18 N4 O3 S)

Compound Name

1-[3-(furan-2-yl)-5-{[(thiophen-2-yl)methyl]amino}-1H-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one

IUPAC name

1-[3-(furan-2-yl)-5-{[(thiophen-2-yl)methyl]amino}-1H-124-triazol-1-yl]-2-phenoxypropan-1-one

SMILES

CC(C(n1nc(-c2ccco2)nc1NCc1cccs1)=O)Oc1ccccc1

InChI

InChI=1S/C20H18N4O3S/c1-14(27-15-7-3-2-4-8-15)19(25)24-20(21-13-16-9-6-12-28-16)22-18(23-24)17-10-5-11-26-17/h2-12,14H,13H2,1H3,(H,21,22,23)/t14-/m0/s1

InChI Key

DTVIWRCWNUPQIL-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14811969

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.45

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

3.594

Distribution Coefficient, logD

3.594

Water Solubility, LogSw

-3.79

Polar Surface Area

65.613

Acid Dissociation Constant (pKa)

14.28

Base Dissociation Constant (pKb)

-2.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

D116-0028 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D116-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0028?
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What is the minimum amount of D116-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0028
  • 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 D116-0028 available by request