casopitant Indications/Contra | FAERs-F | FAERs-M | Orange Bk | 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

Approvals:

None

FDA Adverse Event Reporting System (Female)

None

FDA Adverse Event Reporting System (Male)

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 D064729 Neurokinin-1 Receptor Antagonists
MeSH PA D018377 Neurotransmitter Agents
MeSH PA D018373 Peripheral Nervous System Agents

Drug Use (View source of the data)

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

Pharmaceutical products:

None