casopitant 🐶 Veterinary Use | Indications/Contra | FAERs-F | FAERs-M | Orange Bk | PK/Tox | Related Drugs | BioActivity |

Stem definitionDrug idCAS RN
neurokinin NK1 (substance P) receptor antagonist 4401 414910-27-3

Description:

MoleculeDescription

Molfile Inchi Smiles

Synonyms:

  • zunrisa
  • casopitant
  • casopitant mesilate
  • casopitant mesylate
  • GW679769
  • GW-679769
  • Molecular weight: 616.63
  • Formula: C30H35F7N4O2
  • CLOGP: 5.62
  • LIPINSKI: 2
  • HAC: 6
  • HDO: 0
  • TPSA: 47.10
  • ALOGS: -5.14
  • ROTB: 6

Drug dosage:

None

ADMET properties:

PropertyValueReference
Vd (Volume of distribution) 2.77 L/kg Lombardo F, Berellini G, Obach RS
CL (Clearance) 3.07 mL/min/kg Lombardo F, Berellini G, Obach RS
fu (Fraction unbound in plasma) 1 % Lombardo F, Berellini G, Obach RS
t_half (Half-life) 15.60 hours Lombardo F, Berellini G, Obach RS

Predicted pharmacokinetic/toxicological properties (PK-AZ):

PropertyDescriptionValueUnitConfidenceSimilarity
azlogd74 LogD at pH 7.4 4.463 Moderate 0.75
caco2-efflux Caco-2 efflux ratio (BA/AB) 2.118 Moderate 0.75
caco2-intrinsic-papp Caco-2 intrinsic apparent permeability 27.542 10^-6 cm/s Moderate 0.75
dh-clint Dog hepatocyte intrinsic clearance 17.100 uL/min/10^6 cells Moderate 0.75
dppb Dog plasma protein binding (% unbound) 0.750 % Moderate 0.75
fcs-ppb Fetal calf serum protein binding (% unbound) 2.940 % Moderate 0.75
herg hERG pIC50 5.178 pIC50 Moderate 0.75
hh-clint Human hepatocyte intrinsic clearance 15.524 uL/min/10^6 cells Moderate 0.75
hlm-clint Human liver microsomal intrinsic clearance 127.644 uL/min/mg protein Moderate 0.75
hppb Human plasma protein binding (% unbound) 1.250 % Moderate 0.75
kinase-safety-class ACVR2B,AXL,BRAF,CAMK2D,CDK5,EIF2AK3,ERBB2,GRK2,ITK,NTRK2,PDK1,PDK2,PDK4,PRKDC 14
kinase-selectivity-class AXL,EIF2AK3 2
mdck-mdr1-efflux MDCK-MDR1 efflux ratio 1.309 Moderate 0.75
mh-clint Mouse hepatocyte intrinsic clearance 56.754 Moderate 0.75
mppb Mouse plasma protein binding (% unbound) 0.920 Moderate 0.75
nih-mdck-mdr1-efflux NIH MDCK-MDR1 efflux ratio 7.925 Moderate 0.75
pfas-class PFAS structural alert (1 = True, 0 = False) 1
pppb Pig plasma protein binding (% unbound) 2.230 % Moderate 0.75
rh-clint Rat hepatocyte intrinsic clearance 46.989 uL/min/10^6 cells Moderate 0.75
rh-fuinc Rat hepatocyte fraction unbound in incubation 4.610 % Moderate 0.75
rppb Rat plasma protein binding (% unbound) 0.820 % Moderate 0.75
solubility-dd Solubility at pH 7.4 in DMSO 11.455 uM Moderate 0.75

Approvals:

None

FDA Adverse Event Reporting System (Female)

None

FDA Adverse Event Reporting System (Male)

None

FDA Adverse Event Reporting System (Geriatric)

None

FDA Adverse Event Reporting System (Pediatric)

None

Pharmacologic Action:

SourceCodeDescription
ATC A04AD13 ALIMENTARY TRACT AND METABOLISM
ANTIEMETICS AND ANTINAUSEANTS
ANTIEMETICS AND ANTINAUSEANTS
Other antiemetics
MeSH PA D000932 Antiemetics
MeSH PA D002491 Central Nervous System Agents
MeSH PA D005765 Gastrointestinal Agents
MeSH PA D018373 Peripheral Nervous System Agents
MeSH PA D018377 Neurotransmitter Agents
MeSH PA D064729 Neurokinin-1 Receptor Antagonists
CHEBI has role CHEBI:35469 antidepressant
CHEBI has role CHEBI:50919 antiemetic

Related Drugs by ATC class:

A04AD Other antiemetics 8 drugs
aprepitantcerium oxalatechlorobutanoldronabinolmetopimazinenabilonerolapitantscopolamine

Drug Use | Suggest Off label Use Form| |View source of the data|

None




🐶 Veterinary Drug Use

None

🐶 Veterinary products

None

Acid dissociation constants calculated using MoKa v3.0.0

Dissociation levelDissociation constantType (acidic/basic)
pKa1 6.7 Basic

Orange Book patent data (new drug applications)

None

Orange Book exclusivity data (new drug applications)

None

Bioactivity Summary:

TargetClassPharosUniProtActionTypeActivity value
(-log[M])		Mechanism
action		Bioact sourceMoA source
Substance-P receptor GPCR ANTAGONIST Ki 9.90 CHEMBL SCIENTIFIC LITERATURE
Sigma non-opioid intracellular receptor 1 Membrane receptor Ki 5.53 CHEMBL

External reference:

IDSource
D06574 KEGG_DRUG
C2347566 UMLSCUI
CHEBI:135967 CHEBI
CHEMBL1672054 ChEMBL_ID
DB06634 DRUGBANK_ID
C531951 MESH_SUPPLEMENTAL_RECORD_UI
5758 IUPHAR_LIGAND_ID
8701 INN_ID
3B03KPM27L UNII
9917021 PUBCHEM_CID
CHEMBL2107320 ChEMBL_ID
414910-30-8 SECONDARY_CAS_RN
3B03KPM27L INXIGHT DRUGS

Pharmaceutical products:

None