Details of the Drug

General Information of Drug (ID: DM7063I)

Drug Name
LADIRUBICIN
Synonyms FCE-28729; PNU-159548; Ladirubicin; 3'-(1-Aziridinyl)-3'-deamino-4-demethoxy-4'-O-(methanesulfonyl)daunomycin
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 601.6
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C29H31NO11S
IUPAC Name
[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate
Canonical SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N6CC6)OS(=O)(=O)C
InChI
InChI=1S/C29H31NO11S/c1-13-28(41-42(3,37)38)18(30-8-9-30)10-20(39-13)40-19-12-29(36,14(2)31)11-17-21(19)27(35)23-22(26(17)34)24(32)15-6-4-5-7-16(15)25(23)33/h4-7,13,18-20,28,34-36H,8-12H2,1-3H3/t13-,18-,19-,20-,28+,29-/m0/s1
InChIKey
VMDWTZZCNDEKIO-CBNJBKGYSA-N
Cross-matching ID
PubChem CID
216232
CAS Number
171047-47-5
TTD ID
D07WRW
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human Deoxyribonucleic acid (hDNA) TTUTN1I NOUNIPROTAC Binder [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Phase I and pharmacokinetic studies of PNU-159548, a novel alkycycline, administered intravenously to patients with advanced solid tumours. Eur J Cancer. 2002 Dec;38(18):2407-15.
2 The power and potential of doxorubicin-DNA adducts. IUBMB Life. 2005 Feb;57(2):73-81.