D413-0005 Screening compound: (2E)-N-[7-(4-chlorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide

D413-0005 Screening compound: (2E)-N-[7-(4-chlorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide
D413-0005 Screening compound: (2E)-N-[7-(4-chlorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D413-0005
(2E)-N-[7-(4-chlorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide

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

D413-0005

Molecular Formula

C26H19ClFN5O (C26 H19 ClFN5 O)

Compound Name

(2E)-N-[7-(4-chlorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide

IUPAC name

(2E)-N-[7-(4-chlorophenyl)-5-phenyl-4H7H-[124]triazolo[15-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide

SMILES

O=C(/C=C/c(cc1)ccc1F)Nc1nn(C(C=C(c2ccccc2)N2)c(cc3)ccc3Cl)c2n1

InChI

InChI=1S/C26H19ClFN5O/c27-20-11-9-19(10-12-20)23-16-22(18-4-2-1-3-5-18)29-26-31-25(32-33(23)26)30-24(34)15-8-17-6-13-21(28)14-7-17/h1-16,23H,(H2,29,30,31,32,34)/t23-/m0/s1

InChI Key

IGBUIWKTBCWPFT-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03688693

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

471.92

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.340

Distribution Coefficient, logD

6.338

Water Solubility, LogSw

-6.54

Polar Surface Area

61.671

Acid Dissociation Constant (pKa)

9.90

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

3.80

D413-0005 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with D413-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D413-0005?
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What is the minimum amount of D413-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D413-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D413-0005
  • 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 D413-0005 available by request