Details of the Drug

General Information of Drug (ID: DM6UP25)

Drug Name
6-cyclohexylmethyloxy-2-(4'-hydroxyanilino)purine
Synonyms
6-Cyclohexylmethyloxy-2-(4'-hydroxyanilino)purine; CHEMBL340813; 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol; N20; NU-6086; 1oi9; AC1L9L2Q; BDBM5541; SCHEMBL6792176; O6-Cyclohexylmethylguanine deriv 25; DB08233; 6-Cyclohexylmethoxy-2-(4 -hydroxyanilino)purine
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) 339.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H21N5O2
IUPAC Name
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol
Canonical SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)O
InChI
InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)
InChIKey
RFSDQDHHBKYQOD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
447649
DrugBank ID
DB08233
TTD ID
D0Y6DX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_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
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
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.