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]
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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

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]

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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.