8016-5199 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-(4H-1,2,4-triazol-4-yl)benzamide

8016-5199 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-(4H-1,2,4-triazol-4-yl)benzamide
8016-5199 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-(4H-1,2,4-triazol-4-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5199
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-(4H-1,2,4-triazol-4-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

8016-5199

Molecular Formula

C17H13ClN4O3 (C17 H13 ClN4 O3)

Compound Name

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

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-chloro-5-(4H-124-triazol-4-yl)benzamide

SMILES

O=C(c(cc(cc1)-n2cnnc2)c1Cl)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C17H13ClN4O3/c18-14-3-2-12(22-8-20-21-9-22)6-13(14)17(23)19-7-11-1-4-15-16(5-11)25-10-24-15/h1-6,8-9H,7,10H2,(H,19,23)

InChI Key

LCJOVXAFXOHVRN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05857026

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.77

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.496

Distribution Coefficient, logD

2.496

Water Solubility, LogSw

-3.64

Polar Surface Area

67.799

Acid Dissociation Constant (pKa)

12.40

Base Dissociation Constant (pKb)

1.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

8016-5199 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

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

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8016-5199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5199?
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What is the minimum amount of 8016-5199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5199
  • 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 8016-5199 available by request