Details of the Drug

General Information of Drug (ID: DMU2ZFK)

Drug Name
CT-2584
Synonyms Apra (Cell Therapeutics, US, US); 1-[11-(Dodecylamino)-10-hydroxyundecyl]-3,7-dimethylxanthine
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 533.8
Logarithm of the Partition Coefficient (xlogp) 8.1
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C30H55N5O3
IUPAC Name
1-[11-(dodecylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione
Canonical SMILES
CCCCCCCCCCCCNCC(CCCCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O
InChI
InChI=1S/C30H55N5O3/c1-4-5-6-7-8-9-10-13-16-19-22-31-24-26(36)21-18-15-12-11-14-17-20-23-35-29(37)27-28(32-25-33(27)2)34(3)30(35)38/h25-26,31,36H,4-24H2,1-3H3
InChIKey
MZNMZWZGUGFQJP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3081346
CAS Number
166981-13-1
UNII
67E5N3R22H
DrugBank ID
DB13098
TTD ID
D0V0DI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholinephosphate cytidylyltransferase (PCYT1B) TTUAIKM PCY1B_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pharmacological inhibition of phosphatidylcholine biosynthesis is associated with induction of phosphatidylinositol accumulation and cytolysis of neoplastic cell lines. Cancer Res. 2000 Sep 15;60(18):5204-13.