Details of the Drug

General Information of Drug (ID: DMG4RK0)

Drug Name
AAD-2004
Synonyms
AAD-2004; 927685-43-6; UNII-11VWK61J69; 11VWK61J69; 2-Hydroxy-5-((4-(trifluoromethyl)phenethyl)amino)benzoic acid; Benzoic acid, 2-hydroxy-5-((2-(4-(trifluoromethyl)phenyl)ethyl)amino)-; Benzoic acid, 2-hydroxy-5-[[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-; UTMVACIBQLDZLP-UHFFFAOYSA-N; SCHEMBL608498; ZINC34885635; AKOS027338686; SB16954; AS-35180; 2-HYDROXY-5-(2-(4-TRIFLUOROMETHYL-PHENYL)-ETHYLAMINO)-BENZOIC ACID
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 325.28
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H14F3NO3
IUPAC Name
2-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
Canonical SMILES
C1=CC(=CC=C1CCNC2=CC(=C(C=C2)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C16H14F3NO3/c17-16(18,19)11-3-1-10(2-4-11)7-8-20-12-5-6-14(21)13(9-12)15(22)23/h1-6,9,20-21H,7-8H2,(H,22,23)
InChIKey
UTMVACIBQLDZLP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16042343
CAS Number
927685-43-6
UNII
11VWK61J69
DrugBank ID
DB18405
TTD ID
D00MBY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E synthase (PTGES) TTYLQ8V PTGES_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin E synthase (PTGES) DTT PTGES 7.92E-02 -0.05 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Concurrent blockade of free radical and microsomal prostaglandin E synthase-1-mediated PGE2 production improves safety and efficacy in a mouse model of amyotrophic lateral sclerosis. J Neurochem. 2012 Sep;122(5):952-61.