General
Preferred name
ISOSULFAN BLUE
Synonyms
P&D ID
PD051863
Tags
drug
Drug Status
approved
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()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
10
Properties
(calculated by RDKit )
Molecular Weight
545.18
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
2
Rotatable Bonds
9
Ring Count
3
Aromatic Ring Count
2
cLogP
4.45
TPSA
114.99
Fraction CSP3
0.3
Chiral centers
0.0
Largest ring
6.0
QED
0.35
Structural alerts
1
anil_di_alk_B(251)
c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6]=[#6]
PAINS Family A
Related compounds
Custom attributes
(extracted from source data)
Source data
