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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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).