General
Preferred name
ANTIPAIN
Synonyms
P&D ID
PD121990
CAS
37691-11-5
Tags
covalent binder
drug candidate
natural product
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 ]]
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
8
Properties
(calculated by RDKit )
Molecular Weight
604.34
Hydrogen Bond Acceptors
7
Hydrogen Bond Donors
11
Rotatable Bonds
19
Ring Count
1
Aromatic Ring Count
1
cLogP
-1.3
TPSA
277.5
Fraction CSP3
0.52
Chiral centers
4.0
Largest ring
6.0
QED
0.04
Structural alerts
2
aggregator (Aggregator Advisor)
Aggregators
aggregator (ZINC)
Aggregators
Related compounds
Custom attributes
(extracted from source data)
Source data
