8170-0445 Screening compound: N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-cyano-2-fluorobenzamide

8170-0445 Screening compound: N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-cyano-2-fluorobenzamide
8170-0445 Screening compound: N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-cyano-2-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8170-0445
N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-cyano-2-fluorobenzamide

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

8170-0445

Molecular Formula

C21H13ClFN5O2 (C21 H13 ClFN5 O2)

Compound Name

N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-cyano-2-fluorobenzamide

IUPAC name

N-[2-(3-chloro-4-methoxyphenyl)-2H-123-benzotriazol-5-yl]-4-cyano-2-fluorobenzamide

SMILES

COc(ccc(-n1nc(cc(cc2)NC(c(ccc(C#N)c3)c3F)=O)c2n1)c1)c1Cl

InChI

InChI=1S/C21H13ClFN5O2/c1-30-20-7-4-14(10-16(20)22)28-26-18-6-3-13(9-19(18)27-28)25-21(29)15-5-2-12(11-24)8-17(15)23/h2-10H,1H3,(H,25,29)

InChI Key

WAZPYRFPKFFHGF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05851123

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.82

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.665

Distribution Coefficient, logD

4.320

Water Solubility, LogSw

-4.96

Polar Surface Area

72.050

Acid Dissociation Constant (pKa)

7.32

Base Dissociation Constant (pKb)

-0.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

8170-0445 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ACE2 Library (3043 compounds)

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

CORONAVIRUS Library (20774 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8170-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8170-0445?
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What is the minimum amount of 8170-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8170-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8170-0445
  • 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 8170-0445 available by request