Details of the Drug

General Information of Drug (ID: DMCLZWS)

Drug Name
Polyhydroxy benzamide derivative 3
Synonyms PMID26815044-Compound-55
Indication
Disease Entry ICD 11 Status REF
Albinism EC23.2 Patented [1]
Ephelides ED61.0 Patented [1]
Melasma ED60.1 Patented [1]
Menkes disease 5C64.0 Patented [1]
Senile lentigines ED61.0 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 437.5
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H31NO5
IUPAC Name
5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide
Canonical SMILES
COC1=CC(=C(C=C1C(=O)NCC2=C(C=C(C=C2)O)O)C34CC5CC(C3)CC(C5)C4)OC
InChI
InChI=1S/C26H31NO5/c1-31-23-10-24(32-2)21(26-11-15-5-16(12-26)7-17(6-15)13-26)9-20(23)25(30)27-14-18-3-4-19(28)8-22(18)29/h3-4,8-10,15-17,28-29H,5-7,11-14H2,1-2H3,(H,27,30)
InChIKey
WDLDXQVTSRCDMN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57328615
TTD ID
D0D2JW
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_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 Albinism
ICD Disease Classification EC23.2
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Tyrosinase inhibitors: a patent review (2011-2015).Expert Opin Ther Pat. 2016;26(3):347-62.