D413-0177 Screening compound: 3-{[7-(4-fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid

D413-0177 Screening compound: 3-{[7-(4-fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid
D413-0177 Screening compound: 3-{[7-(4-fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D413-0177
3-{[7-(4-fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid

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

D413-0177

Molecular Formula

C21H18FN5O3 (C21 H18 FN5 O3)

Compound Name

3-{[7-(4-fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid

IUPAC name

3-{[7-(4-fluorophenyl)-5-phenyl-4H7H-[124]triazolo[15-a]pyrimidin-2-yl]carbamoyl}propanoic acid

SMILES

OC(CCC(Nc1nn(C(C=C(c2ccccc2)N2)c(cc3)ccc3F)c2n1)=O)=O

InChI

InChI=1S/C21H18FN5O3/c22-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)23-21-25-20(26-27(17)21)24-18(28)10-11-19(29)30/h1-9,12,17H,10-11H2,(H,29,30)(H2,23,24,25,26,28)/t17-/m0/s1

InChI Key

KGDURUZPHDAMOE-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03687002

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.697

Distribution Coefficient, logD

-0.252

Water Solubility, LogSw

-3.13

Polar Surface Area

90.326

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-2.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

D413-0177 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with D413-0177 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D413-0177?
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What is the minimum amount of D413-0177 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D413-0177
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D413-0177
  • 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 D413-0177 available by request