Details of the Drug

General Information of Drug (ID: DMJEBK8)

Drug Name
TCD-717
Synonyms Choline kinase alpha inhibitor (iv, solid tumors), TCD Pharma
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 717.7
Logarithm of the Partition Coefficient (xlogp) 12.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C46H38Cl2N4+2
IUPAC Name
1-[[4-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine
Canonical SMILES
CN(C1=CC=C(C=C1)Cl)C2=CC=[N+](C3=CC=CC=C32)CC4=CC=C(C=C4)C5=CC=C(C=C5)C[N+]6=CC=C(C7=CC=CC=C76)N(C)C8=CC=C(C=C8)Cl
InChI
InChI=1S/C46H38Cl2N4/c1-49(39-23-19-37(47)20-24-39)43-27-29-51(45-9-5-3-7-41(43)45)31-33-11-15-35(16-12-33)36-17-13-34(14-18-36)32-52-30-28-44(42-8-4-6-10-46(42)52)50(2)40-25-21-38(48)22-26-40/h3-30H,31-32H2,1-2H3/q+2
InChIKey
QGYGTMZEJNOHNU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11239949
CAS Number
850993-73-6
TTD ID
D0G2XR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Choline kinase (CHKA) TT10AWB CHKA_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01215864) Study of Intravenous TCD-717 in Patients With Advanced Solid Tumors. U.S. National Institutes of Health.
2 National Cancer Institute Drug Dictionary (drug id 687183).