Details of the Drug

General Information of Drug (ID: DMLMRGH)

Drug Name
Saliphenylhalamide
Synonyms RTA-203; Saliphenylhalamide (cancer); Saliphenylhalamide (cancer), Reata; V-ATPase inhibitor (cancer), Reata; Vacuolar H+-ATPase inhibitors (anticancer), Reata
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 459.5
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H29NO5
IUPAC Name
N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide
Canonical SMILES
C[C@H]1C/C=C/CC2=C(C(=CC=C2)O)C(=O)O[C@H](C[C@H]1O)C/C=C/NC(=O)C#CC3=CC=CC=C3
InChI
InChI=1S/C28H29NO5/c1-20-9-5-6-12-22-13-7-15-24(30)27(22)28(33)34-23(19-25(20)31)14-8-18-29-26(32)17-16-21-10-3-2-4-11-21/h2-8,10-11,13,15,18,20,23,25,30-31H,9,12,14,19H2,1H3,(H,29,32)/b6-5+,18-8+/t20-,23-,25+/m0/s1
InChIKey
FTBLSENPBXIDKK-ZZHCZQHNSA-N
Cross-matching ID
PubChem CID
11271117
TTD ID
D0K1UF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gastric H(+)/K(+) ATPase alpha (ATP4A) TTF1QVM ATP4A_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Gastric H(+)/K(+) ATPase alpha (ATP4A) DTT ATP4A 1.42E-02 -0.15 -1.5
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Lysosomes as a therapeutic target. Nat Rev Drug Discov. 2019 Dec;18(12):923-948.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 849).