D116-0364 Screening compound: N-[(4-fluorophenyl)methyl]-1-(3-methylbenzoyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine

D116-0364 Screening compound: N-[(4-fluorophenyl)methyl]-1-(3-methylbenzoyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine
D116-0364 Screening compound: N-[(4-fluorophenyl)methyl]-1-(3-methylbenzoyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0364
N-[(4-fluorophenyl)methyl]-1-(3-methylbenzoyl)-3-(pyridin-3-yl)-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

D116-0364

Molecular Formula

C22H18FN5O (C22 H18 FN5 O)

Compound Name

N-[(4-fluorophenyl)methyl]-1-(3-methylbenzoyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-amine

IUPAC name

N-[(4-fluorophenyl)methyl]-1-(3-methylbenzoyl)-3-(pyridin-3-yl)-1H-124-triazol-5-amine

SMILES

Cc1cccc(C(n2nc(-c3cnccc3)nc2NCc(cc2)ccc2F)=O)c1

InChI

InChI=1S/C22H18FN5O/c1-15-4-2-5-17(12-15)21(29)28-22(25-13-16-7-9-19(23)10-8-16)26-20(27-28)18-6-3-11-24-14-18/h2-12,14H,13H2,1H3,(H,25,26,27)

InChI Key

HXEIVHVEAOUXPN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14812086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.322

Distribution Coefficient, logD

3.173

Water Solubility, LogSw

-3.30

Polar Surface Area

58.745

Acid Dissociation Constant (pKa)

16.67

Base Dissociation Constant (pKb)

7.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

D116-0364 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

CNS Targets (44014 compounds)

Nucleic Acid Ligands (8311 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system
  • 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 D116-0364 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0364?
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What is the minimum amount of D116-0364 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0364
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0364
  • 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 D116-0364 available by request