Details of the Drug

General Information of Drug (ID: DMIR4FB)

• Drug Name: CEMADOTIN HYDROCHLORIDE
• Synonyms: LU-103793; Cemadotin hydrochloride; N,N-Dimethyl-L-valyl-L-valyl-L-(N-methyl)-valyl-L-prolyl-L-proline benzylamide hydrochloride

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 677.3
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 13
  Hydrogen Bond Donor Count; 3
  Hydrogen Bond Acceptor Count; 6
• Chemical Identifiers:
  Formula: C35H57ClN6O5
  IUPAC Name: (2S)-N-benzyl-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
  Canonical SMILES: CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N(C)C.Cl
  InChI: InChI=1S/C35H56N6O5.ClH/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25;/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43);1H/t26-,27-,28-,29-,30-;/m0./s1
  InChIKey: MRJQTLJSMQOFTP-JGTKTWDESA-N
• Cross-matching ID:
  PubChem CID: 21143092
  CAS Number: 172837-41-1
  TTD ID: D09TXG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tubulin beta (TUBB)	TTYFKSZ	NOUNIPROTAC	Modulator	[2]

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 800006853)
• [2] Suppression of microtubule dynamics by binding of cemadotin to tubulin: possible mechanism for its antitumor action. Biochemistry. 1998 Dec 15;37(50):17571-8.