General
Preferred name
PD008088
Synonyms
[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium ()
P&D ID
PD008088
Tags
drug candidate
Drug Status
experimental
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 ]]
Compound Sets
1
DrugBank
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
10
Properties
(calculated by RDKit )
Molecular Weight
546.29
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
3
Rotatable Bonds
10
Ring Count
5
Aromatic Ring Count
5
cLogP
5.68
TPSA
93.13
Fraction CSP3
0.18
Chiral centers
0.0
Largest ring
6.0
QED
0.12
Structural alerts
1
anil_di_alk_D(198)
c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7]-[#6;X4])]
PAINS Family A
Related compounds
Custom attributes
(extracted from source data)
Source data
