Details of the Drug

General Information of Drug (ID: DMLVERQ)

Drug Name
Ro-0505124
Synonyms RO0505124
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 451.5
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H25N5O3S
IUPAC Name
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC(=C(S3)C(=O)C4=CC5=C(C=C4)OCCO5)N
InChI
InChI=1S/C23H25N5O3S/c1-27-8-10-28(11-9-27)17-5-3-16(4-6-17)25-23-26-22(24)21(32-23)20(29)15-2-7-18-19(14-15)31-13-12-30-18/h2-7,14H,8-13,24H2,1H3,(H,25,26)
InChIKey
YGEYFDLYGXSZCP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9911652
CAS Number
443913-79-9
TTD ID
D09RYV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 4 (CDK4) TT0PG8F CDK4_HUMAN Inhibitor [2]
Fused homolog (STK36) TTX5KEQ STK36_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 4 (CDK4) DTT CDK4 3.30E-72 0.65 2.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of S/G2 phase CDK4 reduces mitotic fidelity. J Biol Chem. 2006 Apr 14;281(15):9987-95.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1976).