Details of the Drug

General Information of Drug (ID: DMJO0BP)

Drug Name
PU3
Synonyms
PU3; 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE; 352519-21-2; CHEMBL113690; 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine; 1uym; 1uy6; Purine-Based Inhibitor 1; AC1L9MK5; PU-3; SCHEMBL2604975; BDBM15374; CTK1B7081; DTXSID40332291; ZINC3832013; AKOS030562182; DB02754; KB-275186; 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine; 9H-Purin-6-amine, 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H25N5O3
IUPAC Name
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine
Canonical SMILES
CCCCN1C(=NC2=C(N=CN=C21)N)CC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
InChIKey
TUOSCZDRWRYPRS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
448965
ChEBI ID
CHEMBL113690
CAS Number
352519-21-2
DrugBank ID
DB02754
TTD ID
D02PGP
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Heat shock protein 90 alpha (HSP90A) TT78R5H HS90A_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
Heat shock protein 90 alpha (HSP90A) DTT HSP90AA1 3.96E-01 0.18 0.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Advances in the clinical development of heat shock protein 90 (Hsp90) inhibitors in cancers. Biochim Biophys Acta. 2012 Mar;1823(3):742-55.
2 Recent advances in Hsp90 inhibitors as antitumor agents. Anticancer Agents Med Chem. 2008 Oct;8(7):761-82.