Details of the Drug

General Information of Drug (ID: DMCM239)

• Drug Name: Larotaxel
• Synonyms: Benzenepropanoic acid; PNU 100940; XRP 9881; XRP9881

Indication

Disease Entry	ICD 11	Status	REF
Bladder cancer	2C94	Discontinued in Phase 3	[1]
Pancreatic cancer	2C10	Discontinued in Phase 3	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 831.9
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C45H53NO14
  IUPAC Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
  Canonical SMILES: CC1=C2[C@H](C(=O)[C@]34C[C@H]3C[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)OC(=O)C
  InChI: InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1
  InChIKey: DXOJIXGRFSHVKA-BZVZGCBYSA-N
• Cross-matching ID:
  PubChem CID: 6918260
  CAS Number: 156294-36-9
  UNII: TWQ8K8A81Y
  DrugBank ID: DB12984
  TTD ID: D0J0RV
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tubulin (TUB)	TTML2WA	NOUNIPROTAC	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Bladder cancer
• ICD Disease Classification: 2C94

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tubulin (TUB)	DTT	NO-GeName	7.94E-02	0.35	0.43

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010227)
• [2] Pharma & Vaccines. Product Development Pipeline. April 29 2009.