General
Preferred name
Ibodutant
Synonyms
Men15596 ()
P&D ID
PD046345
CAS
522664-63-7
Tags
available
drug candidate
Drug indication
Irritable bowel syndrome
Drug Status
investigational
Max Phase
Phase 3
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
Ibodutant is a tachykinin receptor antagonist. It selectively blocks the tachykinin receptor NK2, with blockade practically complete in nanomolar concentrations. It is a candidate drug for irritable bowel syndrome diarrhea. It was developed by The Menarini Group. It is in the clinical phase III.
(BOC Sciences Bioactive Compounds)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
7
BOC Sciences Bioactive Compounds
ChEMBL Drugs
DrugBank
DrugMAP
Guide to Pharmacology
LSP-MoA library (Laboratory of Systems Pharmacology)
ReFrame library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
17
Molecular Weight
644.34
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
3
Rotatable Bonds
11
Ring Count
6
Aromatic Ring Count
3
cLogP
5.23
TPSA
99.77
Fraction CSP3
0.54
Chiral centers
1.0
Largest ring
6.0
QED
0.27
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Solubility
Soluble in DMSO, not in water
Source data
