General
Preferred name
PIBTU
Synonyms
1,3-PBIT dihydrobromide ()
1,3-PBIT (dihydrobromide) ()
S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea ()
P&D ID
PD006662
CAS
200716-66-1
Tags
natural product
drug candidate
available
Drug indication
Discovery agent
Drug Status
experimental
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Potent inducible nitric oxide synthase (iNOS) inhibitor; endothelial NOS (eNOS) inhibitor (LOPAC library)
DESCRIPTION 1,3-PBIT is a potent inhibitor of iNOS with a Ki of 47 nM compared to Ki values for eNOS and nNOS are 9 and 0.25 µM, respectively, for the purified human enzymes. Its inhibition in whole cells is greatly diminished, presumably to poor membrane permeability. 3-PBIT, also known as S,S'-(1,3-Phenylenebis(1,2-ethanediyl))bisisothiourea, is a potent and selective iNOS inhibitor. (BOC Sciences Bioactive Compounds)
Cell lines
0
Organisms
1
Compound Sets
10
BOC Sciences Bioactive Compounds
1-3-pbit-dihydrobromide-cas-200716-66-1-292216
Cayman Chemical Bioactives
81500
Concise Guide to Pharmacology 2017/18
5246
Concise Guide to Pharmacology 2019/20
5246
Concise Guide to Pharmacology 2021/22
5246
Concise Guide to Pharmacology 2023/24
5246
DrugBank
DB03910
DrugMAP
DMQBAM6
Guide to Pharmacology
5246
LOPAC library
External IDs
25
Properties
(calculated by RDKit )
Molecular Weight
282.1
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
4
Rotatable Bonds
6
Ring Count
1
Aromatic Ring Count
1
cLogP
2.02
TPSA
99.74
Fraction CSP3
0.33
Chiral centers
0.0
Largest ring
6.0
QED
0.47
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Selectivity
NOS
Source data