Details of the Drug

General Information of Drug (ID: DMTV5NU)

• Drug Name: PMID27998201-Compound-11

Indication

Disease Entry	ICD 11	Status	REF
Metastatic cancer	2D50-2E2Z	Patented	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 578.4
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C25H25Cl2F4N3O4
  IUPAC Name: (3S)-N-cyclopropyl-3-[[(2S)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide
  Canonical SMILES: CC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@H](CC2=CC(=C(C(=C2)Cl)O)Cl)N[C@@H](C3=CC=C(C=C3)F)C(F)(F)F
  InChI: InChI=1S/C25H25Cl2F4N3O4/c1-2-18(21(36)24(38)32-15-7-8-15)34-23(37)19(11-12-9-16(26)20(35)17(27)10-12)33-22(25(29,30)31)13-3-5-14(28)6-4-13/h3-6,9-10,15,18-19,22,33,35H,2,7-8,11H2,1H3,(H,32,38)(H,34,37)/t18-,19-,22-/m0/s1
  InChIKey: HNEZRIRYWXIOJA-IPJJNNNSSA-N
• Cross-matching ID:
  PubChem CID: 77846164
  TTD ID: D0A2NA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin B (CTSB)	TTF2LRI	CATB_HUMAN	Inhibitor	[1]

References

• [1] Cathepsin B and L inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2017 Jun;27(6):643-656.