Chemical Probes logo
PECAVAPTAN | PECAVAPTAN : Antagonist of AVPR1A and AVPR2
RATINGS:
Cellular Use: (3 reviews)

In Model Organisms: (3 reviews)
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
Download

Probe Summary

Targets Biochemical/Biophysical Potency Cellular Potency
AVPR1A
  • Ki:0.5 nM
  • IC50:3.6 nM
AVPR2
  • Ki:0.5 nM
  • IC50:1.7 nM
Antagonist
100 nM

Selectivity

In Vitro Selectivity Assessment
Potency Assay Off-Target:
Selectivity within target family: Binding assay: ADRA1B (Ki > 10 µM), OXTR (Oxytocin receptor, Ki = ...

Potency
Cellular
In Vitro

AVPR1A

Mode of Action: Antagonist

Structure-Activity-Relationship data available? No

DOI Reference: 10.1097/FJC.0000000000000677

AVPR2

Mode of Action: Antagonist

Structure-Activity-Relationship data available? No

DOI Reference: 10.1097/FJC.0000000000000677

In Vivo Validations

Rat
Dose: 1.0 mg/Kg
Route of delivery: Oral
Plasma half life: 8.5 h
Tmax: 2.0 h
Area Under the Curve:: 1.2 Kg*h/L
Bioavailability: 118%

DOI Reference: 10.1097/FJC.0000000000000677

Dog
Dose: 0.5 mg/Kg
Route of delivery: Oral
Plasma half life: 7.0 h
Tmax: 1.0 h
Area Under the Curve:: 1.6 Kg*h/L
Bioavailability: 58%

DOI Reference: 10.1097/FJC.0000000000000677

Negative Control Compounds

BAY-2297
Notes: BAY-2297: Binding assay: AVPR1A (Ki > 10 µM), AVPR2 (Ki > 10 µM); Cell-based assay: AVPR1A (IC50 > 10 µM); AVPR2 (IC50 > 10 µM); AVPR1B (Ki > 10 µM), OXTR (Ki > 10 µM) Eurofins Panlabs safety screen of 80 targets at 10 µM: clean; Eurofins kinase panel (378 kinases) at 10 µM: clean
SMILES: C(c1cncn1c1cccc(c1)[Cl])N1C(N(C[C@@H](C(F)(F)F)O)C(c2ccc(cc2)[Cl])=N1)=O

Chemical Information

Molecular Formula C22H19Cl2F3N6O3
SMILEs C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChI InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1
Molecular weight 542.08 Da
AlogP 3.624100000000002
HBond acceptors 9
HBond donors 2
Atoms 55

Expert Reviews

by SERP
(on 3 Apr 2024 )
Cellular Use Rating
In Model Organisms
- the probe displays weak off target activity/inhibition at 10µM against a number of kinases and GPCRs, but this should be marginal at a concentration of 100 nM - the prove has strong inhibition & binding...
by SERP
(on 16 Apr 2024 )
Cellular Use Rating
In Model Organisms
( The reviewer did not leave any comments )
by SERP
(on 30 Apr 2024 )
Cellular Use Rating
In Model Organisms
This is a high quality probe for studying the effects of AVPR1A and AVPR2 antagonism in vitro and in vivo. The only reason I hesitate to say it is 4 stars in model organisms is the presence of oxytocin...
Note: The Chemical Probes Portal only endorses compounds as chemical probes for use as specific and selective modulators of the proposed target if they receive three or more (3-4) stars. Read more about our evaluation criteria