D116-0266 Screening compound: 1-[5-(benzylamino)-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]-3-phenylpropan-1-one

D116-0266 Screening compound: 1-[5-(benzylamino)-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
D116-0266 Screening compound: 1-[5-(benzylamino)-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]-3-phenylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0266
1-[5-(benzylamino)-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]-3-phenylpropan-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

D116-0266

Molecular Formula

C23H21N5O (C23 H21 N5 O)

Compound Name

1-[5-(benzylamino)-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]-3-phenylpropan-1-one

IUPAC name

1-[5-(benzylamino)-3-(pyridin-3-yl)-1H-124-triazol-1-yl]-3-phenylpropan-1-one

SMILES

O=C(CCc1ccccc1)n1nc(-c2cnccc2)nc1NCc1ccccc1

InChI

InChI=1S/C23H21N5O/c29-21(14-13-18-8-3-1-4-9-18)28-23(25-16-19-10-5-2-6-11-19)26-22(27-28)20-12-7-15-24-17-20/h1-12,15,17H,13-14,16H2,(H,25,26,27)

InChI Key

GQFXWBXZJDQBSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06629443

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.523

Distribution Coefficient, logD

3.373

Water Solubility, LogSw

-3.34

Polar Surface Area

58.218

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

7.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

D116-0266 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Cardiovascular Library (22201 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cardiovascular
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D116-0266 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0266?
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What is the minimum amount of D116-0266 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0266
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0266
  • 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 D116-0266 available by request