Details of the Drug

General Information of Drug (ID: DMGWP8L)

• Drug Name: TLC-388

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 2	[1]

• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 850.7
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C39H30N8O15
  IUPAC Name: [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoate
  Canonical SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)OC(=O)C(C)ON=C6C7=C(C(=CC(=C7)[N+](=O)[O-])[N+](=O)[O-])C8=C6C=C(C=C8[N+](=O)[O-])[N+](=O)[O-]
  InChI: InChI=1S/C39H30N8O15/c1-5-39(26-13-30-34-18(14-43(30)36(49)25(26)16-60-38(39)51)8-21-24(15-42(3)4)31(48)7-6-27(21)40-34)61-37(50)17(2)62-41-35-22-9-19(44(52)53)11-28(46(56)57)32(22)33-23(35)10-20(45(54)55)12-29(33)47(58)59/h6-13,17,48H,5,14-16H2,1-4H3/t17?,39-/m0/s1
  InChIKey: JCCCLGDYMMTBPM-HXDHBHDHSA-N
• Cross-matching ID:
  PubChem CID: 46871946
  CAS Number: 1432468-79-5
  TTD ID: D02PAW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA topoisomerase I (TOP1)	TTGTQHC	TOP1_HUMAN	Inhibitor	[1]

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
DNA topoisomerase I (TOP1)	DTT	TOP1	6.65E-01	0.2	0.39

References

• [1] Topotecan - A novel topoisomerase I inhibitor: pharmacology and clinical experience. Oncology. 1999;56(1):1-12.