General
Preferred name
LITHOCHOLIC ACID
Synonyms
3¦Á-Hydroxy-5¦Â-cholanic acid ()
3??-Hydroxy-5??-cholanic acid ()
3??-Hydroxy-5??cholanic acid ()
Bevacizumab + Trastuzumab ()
Lithocholate ()
Litocholic Acid ()
Lithocholic Acid-d4 ()
Lithocholic Acid-d4 MaxSpec? Standard ()
Lithocholic Acid MaxSpec? Standard ()
P&D ID
PD012162
CAS
434-13-9
83701-16-0
Tags
available
drug candidate
Drug indication
Breast cancer
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Cell lines
3
Organisms
1
Compound Sets
20
AdooQ Bioactive Compound Library
A12547
Cayman Chemical Bioactives
31353
20831
31354
Concise Guide to Pharmacology 2017/18
611
Concise Guide to Pharmacology 2019/20
611
Concise Guide to Pharmacology 2021/22
611
Concise Guide to Pharmacology 2023/24
611
CZ-OPENSCREEN Bioactive Library
Drug Repurposing Hub
DrugMAP
DM9CEI5
Enamine BioReference Compounds
EU-OPENSCREEN Bioactive Compound Library
EOS101626
EUbOPEN Chemogenomics Library
EUB0000909
Guide to Pharmacology
611
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL1478
MedChem Express Bioactive Compound Library
HY-B0172
NURSA ligand set
nursa/index.jsf?doi=10.1621%2FGBRGEMZRA7
Prestwick Chemical Library
Selleckchem Bioactive Compound Library
lithocholic-acid
TargetMol Bioactive Compound Library
T2202
ZINC Tool Compounds
ZINC000003918156
External IDs
53
Properties
(calculated by RDKit )
Molecular Weight
376.3
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
2
Rotatable Bonds
4
Ring Count
4
Aromatic Ring Count
0
cLogP
5.51
TPSA
57.53
Fraction CSP3
0.96
Chiral centers
9.0
Largest ring
6.0
QED
0.68
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
Metabolism
Apoptosis
Autophagy
Metabolic Enzyme/Protease
Target
FXR
PXR
VD
GPBAR1, NR1H4, NR1I2, VDR
Endogenous Metabolite
MOA
FXR antagonist, vitamin D receptor agonist
Recommended Cell Concentration
None
Source data