D116-0337 Screening compound: 1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-2-methoxyethan-1-one

D116-0337 Screening compound: 1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-2-methoxyethan-1-one
D116-0337 Screening compound: 1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-2-methoxyethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0337
1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-2-methoxyethan-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

D116-0337

Molecular Formula

C17H16FN5O2 (C17 H16 FN5 O2)

Compound Name

1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-2-methoxyethan-1-one

IUPAC name

1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-124-triazol-1-yl)-2-methoxyethan-1-one

SMILES

COCC(n1nc(-c2cnccc2)nc1NCc(cc1)ccc1F)=O

InChI

InChI=1S/C17H16FN5O2/c1-25-11-15(24)23-17(20-9-12-4-6-14(18)7-5-12)21-16(22-23)13-3-2-8-19-10-13/h2-8,10H,9,11H2,1H3,(H,20,21,22)

InChI Key

YAHYOIPVVQQKNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14812076

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.34

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

1.151

Distribution Coefficient, logD

1.002

Water Solubility, LogSw

-1.07

Polar Surface Area

66.913

Acid Dissociation Constant (pKa)

13.81

Base Dissociation Constant (pKb)

7.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

D116-0337 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • 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 D116-0337 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0337?
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What is the minimum amount of D116-0337 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0337
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0337
  • 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 D116-0337 available by request