Details of the Drug

General Information of Drug (ID: DMGXVRZ)

Drug Name
Salicylihalamide A
Synonyms SCHEMBL2401788
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) 439.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H33NO5
IUPAC Name
(2Z,4Z)-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]hepta-2,4-dienamide
Canonical SMILES
CC/C=C\\C=C/C(=O)N/C=C/C[C@H]1C[C@H]([C@H](C/C=C/CC2=C(C(=CC=C2)O)C(=O)O1)C)O
InChI
InChI=1S/C26H33NO5/c1-3-4-5-6-16-24(30)27-17-10-14-21-18-23(29)19(2)11-7-8-12-20-13-9-15-22(28)25(20)26(31)32-21/h4-10,13,15-17,19,21,23,28-29H,3,11-12,14,18H2,1-2H3,(H,27,30)/b5-4-,8-7+,16-6-,17-10+/t19-,21-,23+/m0/s1
InChIKey
VFCUJHFLFHQCRD-PFIOQAQVSA-N
Cross-matching ID
PubChem CID
643725
CAS Number
198481-99-1
TTD ID
D07JSI
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vacuolar-type proton ATPase (v-ATPase) TTTK3BH NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Lysosomes as a therapeutic target. Nat Rev Drug Discov. 2019 Dec;18(12):923-948.
2 Discovery of a novel antitumor benzolactone enamide class that selectively inhibits mammalian vacuolar-type (H+)-atpases. J Pharmacol Exp Ther. 2001 Apr;297(1):114-20.