Details of the Drug

General Information of Drug (ID: DM2FSM5)

Drug Name
CLR-1401
Synonyms COLD (cancer), Novelos; 18-(p-iodophenyl)octadecyl phosphocholine
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 637.6
Logarithm of the Partition Coefficient (xlogp) 9.9
Rotatable Bond Count (rotbonds) 24
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H53INO4P
IUPAC Name
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
Canonical SMILES
C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)I
InChI
InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3
InChIKey
ZOAIEFWMQLYMTF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11377191
CAS Number
208986-26-9
TTD ID
D07MEX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PI3-kinase gamma (PIK3CG) TTHBTOP PK3CG_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
PI3-kinase gamma (PIK3CG) DTT PIK3CG 1.98E-01 -0.05 -0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01516905) PET/CT Imaging of Malignant Brain Tumors With a Novel Radioiodinated Phospholipid Ether Analogue 124I-NM404. U.S. National Institutes of Health.
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: 2155).