Y040-5340 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-fluoro-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide

Y040-5340 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-fluoro-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide
Y040-5340 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-fluoro-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-5340
N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-fluoro-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide

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

Y040-5340

Molecular Formula

C16H12FN5O3 (C16 H12 FN5 O3)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-fluoro-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-5-fluoro-2-(1H-1234-tetrazol-1-yl)benzamide

SMILES

O=C(c(cc(cc1)F)c1-n1nnnc1)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C16H12FN5O3/c17-11-2-3-13(22-8-19-20-21-22)12(6-11)16(23)18-7-10-1-4-14-15(5-10)25-9-24-14/h1-6,8H,7,9H2,(H,18,23)

InChI Key

YHGRMNWXCRZDAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12205268

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.323

Distribution Coefficient, logD

2.323

Water Solubility, LogSw

-3.12

Polar Surface Area

81.232

Acid Dissociation Constant (pKa)

12.91

Base Dissociation Constant (pKb)

-3.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

Y040-5340 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with Y040-5340 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-5340?
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What is the minimum amount of Y040-5340 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-5340
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-5340
  • 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 Y040-5340 available by request