General
Preferred name
TMI 1
Synonyms
WAY-171318 ()
TMI-1 ()
(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE ()
P&D ID
PD004848
CAS
287403-39-8
Tags
drug candidate
natural product
available
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 Selective TrkB receptor agonist; neuroprotectant (Tocris Bioactive Compound Library)
DESCRIPTION TMI 1 is a dual inhibitor of Adam 17 (TACE) and MMP inhibitor (IC50 = 3, 4.7, 6.6, 8.4, 12, 26 and 26 nM for MMP-13, MMP-2, MMP-1, ADAM 17, MMP-9, MMP-7 and MMP-14, respectively). TMI 1 suppresses TNF-α production in an acute LPS-mouse model. TMI 1 exhibits selective cytotoxicity to tumor cells and cancer stem cells in vitro, and induces apoptosis in a breast cancer in vivo model. (BOC Sciences Bioactive Compounds)
Compound Sets
6
BOC Sciences Bioactive Compounds
tmi-1-cas-287403-39-8-item-170431
Cayman Chemical Bioactives
29713
CZ-OPENSCREEN Bioactive Library
DrugBank
DB07964
MedChem Express Bioactive Compound Library
HY-101448
Tocris Bioactive Compound Library
5960
External IDs
18
Properties
(calculated by RDKit )
Molecular Weight
398.1
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
2
Rotatable Bonds
5
Ring Count
2
Aromatic Ring Count
1
cLogP
1.48
TPSA
95.94
Fraction CSP3
0.47
Chiral centers
1.0
Largest ring
6.0
QED
0.44
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Primary Target
ADAMs
MOA
Inhibitor
Pathway
Apoptosis
Metabolic Enzyme/Protease
Target
MMP
Source data