Details of the Drug

General Information of Drug (ID: DMKHPAE)

Drug Name
9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine
Synonyms
9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE; CHEMBL112834; 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine; 376629-53-7; PU4; AC1NRCWI; 1uy7; Purine-Based Inhibitor 2; SCHEMBL4320278; CTK1A9432; BDBM15375; DTXSID80415355; AKOS030562187; DB03899; 8-(4-Methoxybenzyl)-9-butyl-9H-purine-6-amine; 9-butyl-8-[(4-methoxyphenyl)methyl]-9H-purin-6-amine; 9H-Purin-6-amine, 9-butyl-8-[(4-methoxyphenyl)methyl]-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 311.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H21N5O
IUPAC Name
9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine
Canonical SMILES
CCCCN1C(=NC2=C(N=CN=C21)N)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKey
NVYATAJRTRFKSW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5289227
CAS Number
376629-53-7
DrugBank ID
DB03899
TTD ID
D05UTX

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.